(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 830940
• 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]2CN(C[C@H]1CC2)Cc1ccc(Cl)cc1)CC1CC1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H23ClN2O/c19-16-6-3-13(4-7-16)9-20-11-15-5-8-17(12-20)21(18(15)22)10-14-1-2-14/h3-4,6-7,14-15,17H,1-2,5,8-12H2/t15-,17+/m0/s1
• InChIKey: RDBGKWJUAMDRGI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chlorobenzyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0369815
• LogD (pH = 7.4): 2.686036
• Log P: 3.0569344
• 摩尔折射率: 88.8922 cm^3
• 极化性: 34.832703 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 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: -4.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4