(1S,5R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 380350
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(cc(cc3)OC)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-9-22-14-6-5-13(18(22)23)11-21(12-14)19(24)20-16-8-7-15(25-2)10-17(16)26-3/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: VMKWNOHQQWTVIX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2,4-dimethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.64642
• LogD (pH = 7.4): 1.6464137
• Log P: 1.6464204
• 摩尔折射率: 99.1348 cm^3
• 极化性: 37.738533 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5