(3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845848
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C14H15N3O3S/c18-7-9-8-21-14(16-9)17-5-10(11(6-17)13(19)20)12-3-1-2-4-15-12/h1-4,8,10-11,18H,5-7H2,(H,19,20)/t10-,11-/m1/s1
• InChIKey: MWNLKCWRSAKTEA-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: 0.52

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.955035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38602123
• LogD (pH = 7.4): -2.0527346
• Log P: 0.24382228
• 摩尔折射率: 77.0237 cm^3
• 极化性: 29.475878 Å^3
• 极化表面积: 86.55 Å^2