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

• ChemBase编号: 591914
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-12-17-8-16(26-3)6-7-18(17)21-19(12)20(25)23-10-14-4-5-15(23)11-22(9-14)13(2)24/h6-8,14-15,21H,4-5,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IPWKABVWKVXHIS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2898513
• LogD (pH = 7.4): 1.2898514
• Log P: 1.2898515
• 摩尔折射率: 99.5409 cm^3
• 极化性: 38.9744 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2