(3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 688111
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O3S/c1-7-12(20-8(2)15-7)13(17)16-5-10(9-3-4-9)11(6-16)14(18)19/h9-11H,3-6H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: QIQAQBLJNVHJRD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.367884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43101063
• LogD (pH = 7.4): -2.1813319
• Log P: 0.73418945
• 摩尔折射率: 74.4004 cm^3
• 极化性: 28.376694 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.86
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3