(2S,4R)-1-methyl-4-(5-phenylpentanamido)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 433207
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CCCCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)21-20(25)18-13-17(14-23(18)3)22-19(24)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: FMNXNIXEVQKWKH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-methyl-4-(5-phenylpentanamido)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-methyl-4-(5-phenylpentanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-methyl-4-[(5-phenylpentanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.420999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8094684
• LogD (pH = 7.4): 2.0926921
• Log P: 2.2083359
• 摩尔折射率: 100.1894 cm^3
• 极化性: 39.248726 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8