{[(1R,5S,6S)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 617757
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1cc(N3CCCCC3)ccc1Cl)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(ccc1Cl)N1CCCCC1)C
• InChI: InChI=1S/C20H28ClN3O/c1-22(2)11-16-17-12-24(13-18(16)17)20(25)15-10-14(6-7-19(15)21)23-8-4-3-5-9-23/h6-7,10,16-18H,3-5,8-9,11-13H2,1-2H3/t16-,17-,18+
• InChIKey: GHXTXPFEVLBKES-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-[(1R*,5S*,6r)-3-(2-chloro-5-piperidin-1-ylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7009965
• LogD (pH = 7.4): 0.5773911
• Log P: 2.698182
• 摩尔折射率: 104.5133 cm^3
• 极化性: 39.45091 Å^3
• 极化表面积: 26.79 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: 2.44
• LOG S: -3.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4