(1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 820882
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cc(c(cc3)O)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(25)21-9-13-3-5-14(11-21)22(10-13)17(24)8-12-4-6-16(23)15(19)7-12/h4,6-7,13-14,23H,3,5,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WXEVFBRINIFRMR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3082016
• LogD (pH = 7.4): 1.1990942
• Log P: 1.3097897
• 摩尔折射率: 96.3797 cm^3
• 极化性: 37.06439 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.84
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2