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

• ChemBase编号: 820531
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-12-4-7-18-17(8-12)13(2)19(21-18)20(25)23-10-15-5-6-16(23)11-22(9-15)14(3)24/h4,7-8,15-16,21H,5-6,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UPUNFZSRBJQNPZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9609439
• LogD (pH = 7.4): 1.960944
• Log P: 1.9609442
• 摩尔折射率: 98.1189 cm^3
• 极化性: 38.22249 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: 1.01
• LOG S: -2.54
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1