(1S,6R)-9-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 735706
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: N1(Cc2c(nc3c(c2)ccc(c3)C)c2cc(ccc2)C)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C25H27N3O/c1-16-4-3-5-19(10-16)25-20(12-18-7-6-17(2)11-23(18)27-25)15-28-21-8-9-22(28)14-26-24(29)13-21/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: AYBPABWSUXCEAT-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.581162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2207316
• LogD (pH = 7.4): 2.4687114
• Log P: 4.617752
• 摩尔折射率: 115.7839 cm^3
• 极化性: 47.555656 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3