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

• ChemBase编号: 662269
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H28ClN3O2/c1-22(2)20(26)14-23-11-16-5-9-18(13-23)24(12-16)19(25)10-6-15-3-7-17(21)8-4-15/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: JDNZCRXOXGDZRX-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.026635796
• LogD (pH = 7.4): 1.5768794
• Log P: 1.8356155
• 摩尔折射率: 103.9587 cm^3
• 极化性: 40.465145 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5