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

• ChemBase编号: 499722
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(CC(=O)N3c4c(CC3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C24H27N3O2/c28-23(27-13-12-19-6-4-5-9-22(19)27)17-25-14-18-10-11-21(25)16-26(15-18)24(29)20-7-2-1-3-8-20/h1-9,18,21H,10-17H2/t18-,21-/m1/s1
• InChIKey: WZFZTBJTIGAMKL-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.535093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2206981
• LogD (pH = 7.4): 2.4144907
• Log P: 2.5046837
• 摩尔折射率: 113.5887 cm^3
• 极化性: 43.54654 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3