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

• ChemBase编号: 578958
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCc1nc(sc1)N)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1csc(n1)N)CC
• InChI: InChI=1S/C16H27N5O2S/c1-4-21(5-2)15(23)13-8-12(9-20(13)3)18-14(22)7-6-11-10-24-16(17)19-11/h10,12-13H,4-9H2,1-3H3,(H2,17,19)(H,18,22)/t12-,13+/m1/s1
• InChIKey: XYQRIFXWOWZAOU-OLZOCXBDSA-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]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(2-amino-1,3-thiazol-4-yl)propanoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.411118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7782364
• LogD (pH = 7.4): -0.30020884
• Log P: -0.12885958
• 摩尔折射率: 95.1722 cm^3
• 极化性: 36.43855 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.59
• LOG S: -2.58
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7