1-[(1S,5R)-6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 848440
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-11-16-7-14(20)4-6-17(16)21-18(11)19(25)23-9-13-3-5-15(23)10-22(8-13)12(2)24/h4,6-7,13,15,21H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LNEVJBORXZCPKD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.396333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0515673
• LogD (pH = 7.4): 2.051567
• Log P: 2.0515676
• 摩尔折射率: 97.8825 cm^3
• 极化性: 38.326653 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.97
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1