(2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 510163
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N)C
• InChI: InChI=1S/C15H25N5O2S/c1-5-17-15-19-9(4)12(23-15)14(22)20-7-10(16)6-11(20)13(21)18-8(2)3/h8,10-11H,5-7,16H2,1-4H3,(H,17,19)(H,18,21)/t10-,11-/m0/s1
• InChIKey: YTOJYGNJBFXEPO-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.746675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2008648
• LogD (pH = 7.4): -1.9986156
• Log P: -0.2610492
• 摩尔折射率: 91.1621 cm^3
• 极化性: 34.33761 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.69
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5