(1S,5R)-N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 833726
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc4c(OCO4)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c23-18-13-3-5-15(22(18)8-12-1-2-12)10-21(9-13)19(24)20-14-4-6-16-17(7-14)26-11-25-16/h4,6-7,12-13,15H,1-3,5,8-11H2,(H,20,24)/t13-,15+/m0/s1
• InChIKey: QMTYVZRROWDWIJ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4862427
• LogD (pH = 7.4): 1.4862429
• Log P: 1.4862432
• 摩尔折射率: 94.6447 cm^3
• 极化性: 36.300804 Å^3
• 极化表面积: 71.11 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: 1.73
• LOG S: -3.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3