N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 519214
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)c1cccn1C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-19(26)18-11-15(22-20(27)17-8-5-9-23(17)2)13-24(18)12-14-6-4-7-16(25)10-14/h4-10,15,18,25H,3,11-13H2,1-2H3,(H,21,26)(H,22,27)/t15-,18-/m0/s1
• InChIKey: XMPWQBVHIAONLF-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-hydroxybenzyl)-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.416439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.324655
• LogD (pH = 7.4): 1.0901496
• Log P: 1.1223587
• 摩尔折射率: 104.0427 cm^3
• 极化性: 39.578167 Å^3
• 极化表面积: 86.6 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: 3
• Log P: 0.56
• LOG S: -1.8
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6