(1S,6R)-3-methyl-9-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 853298
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(Cc2n(c3nccc(c3)C)ccc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O/c1-14-7-8-20-18(10-14)22-9-3-4-16(22)13-23-15-5-6-17(23)12-21(2)19(24)11-15/h3-4,7-10,15,17H,5-6,11-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: NCXRYNFEASVCHW-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7740036
• LogD (pH = 7.4): 0.8748113
• Log P: 2.395581
• 摩尔折射率: 104.7404 cm^3
• 极化性: 36.350906 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.4
• LOG S: -2.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3