(2S,4R)-4-amino-N-methyl-1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 852957
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2cc3nc(n(c3cc2)c2ccccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)N
• InChI: InChI=1S/C21H23N5O2/c1-13-24-17-10-14(8-9-18(17)26(13)16-6-4-3-5-7-16)21(28)25-12-15(22)11-19(25)20(27)23-2/h3-10,15,19H,11-12,22H2,1-2H3,(H,23,27)/t15-,19+/m1/s1
• InChIKey: RLAYFUGGECZLEZ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2337878
• LogD (pH = 7.4): -0.91915214
• Log P: 0.8200868
• 摩尔折射率: 116.3398 cm^3
• 极化性: 42.57569 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3