2-[(1S,5R)-6-(3-chloro-4-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 625037
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)17(24)11-21-8-12-3-5-14(10-21)22(9-12)18(25)13-4-6-16(23)15(19)7-13/h4,6-7,12,14,23H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: CWSGRBHURDAUQE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-chloro-4-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(3-chloro-4-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(3-chloro-4-hydroxybenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 6.793967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67944384
• LogD (pH = 7.4): 0.3173652
• Log P: 0.34040686
• 摩尔折射率: 97.2872 cm^3
• 极化性: 37.234646 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.04
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3