(2S,4R)-N-ethyl-4-(3-fluorobenzamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 720049
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(F)ccc2)C1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-23-20(27)18-11-17(13-25(18)12-14-6-8-22-9-7-14)24-19(26)15-4-3-5-16(21)10-15/h3-10,17-18H,2,11-13H2,1H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1
• InChIKey: COZWYFDEIQWLTR-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31318817
• LogD (pH = 7.4): 1.098286
• Log P: 1.1273922
• 摩尔折射率: 100.5883 cm^3
• 极化性: 38.27116 Å^3
• 极化表面积: 74.33 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: 0.35
• LOG S: -2.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6