2-(1H-indol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 410899
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c[nH]c4c3cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O3S/c1-25(23,24)20-10-13-6-7-15(12-20)21(11-13)18(22)8-14-9-19-17-5-3-2-4-16(14)17/h2-5,9,13,15,19H,6-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: WCSQJZRPLODGFN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-(1H-indol-3-ylacetyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4893044
• LogD (pH = 7.4): 0.48930448
• Log P: 0.48930448
• 摩尔折射率: 95.8114 cm^3
• 极化性: 39.00301 Å^3
• 极化表面积: 73.48 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: 1.57
• LOG S: -3.18
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2