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

• ChemBase编号: 778875
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)18(24)13-22-10-14-8-9-15(12-22)23(11-14)20(25)16-6-5-7-17(26-3)19(16)27-4/h5-7,14-15H,8-13H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KPFCKGCWZCWZPV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0649815
• LogD (pH = 7.4): 0.3314272
• Log P: 0.49149427
• 摩尔折射率: 103.4279 cm^3
• 极化性: 39.756817 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5