(1R,5R)-3-(2-chlorobenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 853925
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H23ClN2O/c19-17-4-2-1-3-16(17)18(22)21-11-14-7-8-15(12-21)20(10-14)9-13-5-6-13/h1-4,13-15H,5-12H2/t14-,15-/m1/s1
• InChIKey: SODWLUWMTUPLEB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-chlorobenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-chlorobenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-chlorobenzoyl)-6-(cyclopropylmethyl)-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): -0.11120353
• LogD (pH = 7.4): 1.4970725
• Log P: 3.073066
• 摩尔折射率: 89.5481 cm^3
• 极化性: 34.637886 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: 3.15
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3