(2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 317351
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc[nH]c1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-2-22-18(26)16-9-15(11-24(16)19(27)13-7-8-21-10-13)23-17(25)12-3-5-14(20)6-4-12/h3-8,10,15-16,21H,2,9,11H2,1H3,(H,22,26)(H,23,25)/t15-,16+/m1/s1
• InChIKey: AXYLCDYYRJZJKG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(4-fluorobenzoyl)amino]-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.2549305
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.78154415
• LogD (pH = 7.4): 0.7815443
• Log P: 0.7815444
• 摩尔折射率: 97.8331 cm^3
• 极化性: 36.425526 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.86
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5