(2S,4S)-4-amino-N-ethyl-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 817690
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)N
• InChI: InChI=1S/C14H19N5O4S/c1-2-16-13(20)12-5-8(15)7-19(12)24(22,23)9-3-4-10-11(6-9)18-14(21)17-10/h3-4,6,8,12H,2,5,7,15H2,1H3,(H,16,20)(H2,17,18,21)/t8-,12-/m0/s1
• InChIKey: KFFPPVKTEQAVFY-UFBFGSQYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.39399
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.120479
• LogD (pH = 7.4): -2.8974545
• Log P: -1.1865087
• 摩尔折射率: 89.7599 cm^3
• 极化性: 34.058147 Å^3
• 极化表面积: 133.63 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: 5
• 质子供体: 4
• Log P: -1.39
• LOG S: -1.9
• 极化表面积: 141.15 Å^2
• 可自由旋转的化学键: 3