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

• ChemBase编号: 377961
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC1CCCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2CC1CCCCC1
• InChI: InChI=1S/C18H23ClN2O/c19-15-8-4-5-9-16(15)21-14-10-17(18(21)22)20(12-14)11-13-6-2-1-3-7-13/h4-5,8-9,13-14,17H,1-3,6-7,10-12H2/t14-,17-/m0/s1
• InChIKey: VJGVDWVUQUXZLT-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.3707
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2913516
• LogD (pH = 7.4): 3.561884
• Log P: 3.673482
• 摩尔折射率: 88.3586 cm^3
• 极化性: 34.838554 Å^3
• 极化表面积: 23.55 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: 4.98
• LOG S: -2.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3