1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 421526
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1ccccn1
• InChI: InChI=1S/C27H38N4O3/c1-21(2)23-10-8-22(9-11-23)19-29-16-12-27(13-17-29)25(32)30(20-24-7-4-5-14-28-24)26(33)31(27)15-6-18-34-3/h4-5,7-8,14,23H,1,6,9-13,15-20H2,2-3H3/t23-/m1/s1
• InChIKey: ZZRJUERHEVZEHV-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.89951074
• LogD (pH = 7.4): 0.71763855
• Log P: 2.3109603
• Molar Refractivity: 134.1665 cm^3
• Polarizability: 51.908627 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: 2.84
• LOG S: -4.64
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8