N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 697920
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)C(C)(C)C)C[C@@H]([C@@H](NC(=O)c2cc3nc([nH]c3cc2)C)C1)C1CC1
• Canonical SMILES: O=C(C(C)(C)C)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H28N4O2/c1-12-22-16-8-7-14(9-17(16)23-12)19(26)24-18-11-25(20(27)21(2,3)4)10-15(18)13-5-6-13/h7-9,13,15,18H,5-6,10-11H2,1-4H3,(H,22,23)(H,24,26)/t15-,18+/m1/s1
• InChIKey: CHJQFSKNUJTMOI-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9089882
• LogD (pH = 7.4): 2.1920297
• Log P: 2.1973476
• 摩尔折射率: 103.7074 cm^3
• 极化性: 41.088676 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4