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

• ChemBase编号: 591337
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(ccc(c3)C)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-13-3-4-14(2)18(9-13)21-20(25)22-11-16-7-8-17(12-22)23(19(16)24)10-15-5-6-15/h3-4,9,15-17H,5-8,10-12H2,1-2H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: BQZUKYANQFUBES-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.889852
• LogD (pH = 7.4): 2.8898523
• Log P: 2.8898525
• 摩尔折射率: 98.9602 cm^3
• 极化性: 37.31231 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3