(2S,4R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 476964
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCc1nc(sc1)N)Cc1cocc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H23N5O3S/c1-19-16(24)14-6-13(8-22(14)7-11-4-5-25-9-11)20-15(23)3-2-12-10-26-17(18)21-12/h4-5,9-10,13-14H,2-3,6-8H2,1H3,(H2,18,21)(H,19,24)(H,20,23)/t13-,14+/m1/s1
• InChIKey: UJNOWNVZHDBZCB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(2-amino-1,3-thiazol-4-yl)propanoyl]amino}-1-(3-furylmethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.574624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1001446
• LogD (pH = 7.4): -0.23333184
• Log P: -0.20143291
• 摩尔折射率: 97.9043 cm^3
• 极化性: 37.41375 Å^3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.22
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7