(2S,4R)-4-(3-hydroxybenzamido)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 568237
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cc(O)ccc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)22-19(27)17-7-14(9-24(17)10-15-8-20-11-21-15)23-18(26)13-4-3-5-16(25)6-13/h3-6,8,11-12,14,17,25H,7,9-10H2,1-2H3,(H,20,21)(H,22,27)(H,23,26)/t14-,17+/m1/s1
• InChIKey: LJRZJAYFSQCNOU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-hydroxybenzamido)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-hydroxybenzamido)-1-(1H-imidazol-4-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-hydroxybenzoyl)amino]-1-(1H-imidazol-4-ylmethyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.825611
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.45397452
• LogD (pH = 7.4): 0.23061545
• Log P: 0.27837425
• 摩尔折射率: 101.3611 cm^3
• 极化性: 38.778812 Å^3
• 极化表面积: 110.35 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: 4
• Log P: -0.84
• LOG S: -1.92
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 6