(1S,5R)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 559220
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H23N3O/c1-20-8-7-14-6-5-13(9-17(14)20)10-21-11-15-3-2-4-16(12-21)19-18(15)22/h5-9,15-16H,2-4,10-12H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: MPKMLVZAHRYLIY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(1-methylindol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.668946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0115665
• LogD (pH = 7.4): 0.55573046
• Log P: 2.215643
• 摩尔折射率: 87.8329 cm^3
• 极化性: 35.1673 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.57
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2