1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 490115
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)CCCc1cccnc1
• InChI: InChI=1S/C22H34N4O4/c1-18(17-30-3)24-12-8-22(9-13-24)20(27)25(21(28)26(22)14-15-29-2)11-5-7-19-6-4-10-23-16-19/h4,6,10,16,18H,5,7-9,11-15,17H2,1-3H3
• InChIKey: JZQXAHDQGQIJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-8-(2-methoxy-1-methylethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.396794
• LogD (pH = 7.4): -0.64917004
• Log P: 0.8147395
• Molar Refractivity: 114.6479 cm^3
• Polarizability: 44.628704 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -2.17
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8