8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 449303
• Molecular Formular: C28H40N4O3
• Molecular Mass: 480.6422
• Monoisotopic Mass: 480.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCCc1cccnc1
• InChI: InChI=1S/C28H40N4O3/c1-27(2)23-9-8-22(24(27)18-23)20-30-14-10-28(11-15-30)25(33)31(26(34)32(28)16-17-35-3)13-5-7-21-6-4-12-29-19-21/h4,6,8,12,19,23-24H,5,7,9-11,13-18,20H2,1-3H3/t23-,24-/m0/s1
• InChIKey: ANWQJCPQTHPRGK-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9356161
• LogD (pH = 7.4): 0.5792806
• Log P: 2.4846075
• Molar Refractivity: 137.4213 cm^3
• Polarizability: 53.26515 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -4.57
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8