(4S,4aS,8aS)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 549793
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)C2CCN(c3nc(c4c(n3)cccc4)C)CC2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C30H36N4O2/c1-21-24-11-5-7-13-26(24)32-29(31-21)33-18-15-22(16-19-33)28(35)34-20-17-30(36,23-9-3-2-4-10-23)25-12-6-8-14-27(25)34/h2-5,7,9-11,13,22,25,27,36H,6,8,12,14-20H2,1H3/t25-,27-,30+/m0/s1
• InChIKey: JOTRIIDHDGZGNY-OGXMWTIWSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.380379
• LogD (pH = 7.4): 4.4217925
• Log P: 4.422348
• 摩尔折射率: 142.1486 cm^3
• 极化性: 55.82152 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -8.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3