(2S,4S)-N,N-diethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 671951
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: [C@@H]1(N(C[C@H](C1)NC(=O)CCc1c(ncs1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCc1scnc1C)CC
• InChI: InChI=1S/C17H28N4O2S/c1-5-21(6-2)17(23)14-9-13(10-20(14)4)19-16(22)8-7-15-12(3)18-11-24-15/h11,13-14H,5-10H2,1-4H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: DFHRQAZKBXVIFV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.45442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1828804
• LogD (pH = 7.4): 0.23518567
• Log P: 0.40571
• 摩尔折射率: 95.9519 cm^3
• 极化性: 37.044685 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7