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

• ChemBase编号: 543938
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC(=O)N3c4c(CC3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-25(23,24)20-11-14-6-7-16(12-20)19(10-14)13-18(22)21-9-8-15-4-2-3-5-17(15)21/h2-5,14,16H,6-13H2,1H3/t14-,16-/m1/s1
• InChIKey: GJQAZCQKBJCFTI-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.535076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7784583
• LogD (pH = 7.4): 0.10680525
• Log P: 0.14554812
• 摩尔折射率: 96.5192 cm^3
• 极化性: 38.28942 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2