(2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 531553
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C19H28N6O2/c1-4-23-14-7-5-6-8-15(14)25(19(23)21)11-17(26)24-10-13(20)9-16(24)18(27)22-12(2)3/h5-8,12-13,16,21H,4,9-11,20H2,1-3H3,(H,22,27)/t13-,16+/m1/s1
• InChIKey: ZKCAEQLTPSUKEA-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.903454
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.530513
• LogD (pH = 7.4): -3.0755122
• Log P: -0.29225546
• 摩尔折射率: 115.6178 cm^3
• 极化性: 39.764347 Å^3
• 极化表面积: 105.76 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: 3
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5