2-(3-chlorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 780371
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25ClN2O2/c21-17-6-1-3-14(9-17)10-19(24)23-12-15-7-8-18(23)13-22(11-15)20(25)16-4-2-5-16/h1,3,6,9,15-16,18H,2,4-5,7-8,10-13H2/t15-,18+/m0/s1
• InChIKey: HQFUZWNZYIZPQO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chlorophenyl)acetyl]-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7239118
• LogD (pH = 7.4): 2.7239132
• Log P: 2.7239132
• 摩尔折射率: 97.9289 cm^3
• 极化性: 38.212566 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3