(1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 729031
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H23N3O/c1-11-12(2)20-18-13(4-3-5-16(11)18)10-21-14-6-7-15(21)9-19-17(22)8-14/h3-5,14-15,20H,6-10H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: SNDWQWDWNZNKMO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.869459
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1817021
• LogD (pH = 7.4): 0.07633609
• Log P: 2.2119234
• 摩尔折射率: 88.2934 cm^3
• 极化性: 35.0895 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 2.57
• LOG S: -3.57
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2