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

• ChemBase编号: 617267
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(c(cc3)OC)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O4/c1-26-17-8-6-15(9-18(17)27-2)21-20(25)22-11-14-5-7-16(12-22)23(19(14)24)10-13-3-4-13/h6,8-9,13-14,16H,3-5,7,10-12H2,1-2H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: GLAIBAGETWAFJE-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5476667
• LogD (pH = 7.4): 1.547667
• Log P: 1.5476673
• 摩尔折射率: 101.8042 cm^3
• 极化性: 38.85435 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: 1.69
• LOG S: -3.37
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5