(1S,4S)-2-(2-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 572485
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C1CCN(CC1)CCc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN3O/c25-21-8-4-5-9-22(21)28-20-16-23(24(28)29)27(17-20)19-11-14-26(15-12-19)13-10-18-6-2-1-3-7-18/h1-9,19-20,23H,10-17H2/t20-,23-/m0/s1
• InChIKey: MJOCJYDSXXOABU-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-[1-(2-phenylethyl)-4-piperidinyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.362858
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14872703
• LogD (pH = 7.4): 1.6149706
• Log P: 3.599139
• 摩尔折射率: 117.4323 cm^3
• 极化性: 45.887093 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5