(2S,4R)-4-benzamido-N-ethyl-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 632419
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)Cn2cncc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1ccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-2-21-19(27)16-10-15(22-18(26)14-6-4-3-5-7-14)11-24(16)17(25)12-23-9-8-20-13-23/h3-9,13,15-16H,2,10-12H2,1H3,(H,21,27)(H,22,26)/t15-,16+/m1/s1
• InChIKey: QOAFPVWOHAFLNF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-benzamido-N-ethyl-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-benzamido-N-ethyl-1-[2-(imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(benzoylamino)-N-ethyl-1-(1H-imidazol-1-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.771027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0392454
• LogD (pH = 7.4): -0.5748117
• Log P: -0.5154352
• 摩尔折射率: 99.5378 cm^3
• 极化性: 37.873577 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.08
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6