3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 704920
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)N
• InChI: InChI=1S/C16H26N4O3S/c1-4-11-14(24-16(17)19-11)15(23)18-12-8-20(6-5-13(21)22)7-10(12)9(2)3/h9-10,12H,4-8H2,1-3H3,(H2,17,19)(H,18,23)(H,21,22)/t10-,12+/m1/s1
• InChIKey: YVTDAICXSYETON-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-isopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-((3R*,4S*)-3-{[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.968089
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3121897
• LogD (pH = 7.4): -1.3164691
• Log P: -1.3052182
• 摩尔折射率: 93.3534 cm^3
• 极化性: 35.501106 Å^3
• 极化表面积: 108.55 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: 1.16
• LOG S: -2.77
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7