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

• ChemBase编号: 379430
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(O)ccc2)C1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C20H24N4O3/c1-2-22-20(27)18-11-16(13-24(18)12-14-6-8-21-9-7-14)23-19(26)15-4-3-5-17(25)10-15/h3-10,16,18,25H,2,11-13H2,1H3,(H,22,27)(H,23,26)/t16-,18+/m1/s1
• InChIKey: QTMRJPXAMBJETN-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.825539
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16650446
• LogD (pH = 7.4): 0.6334779
• Log P: 0.6811249
• 摩尔折射率: 102.3528 cm^3
• 极化性: 39.204716 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: -0.3
• LOG S: -1.06
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6