(3R)-3-cyclopropyl-4,4-dimethyl-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 313816
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: N1(C(=O)c2ncsc2)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@@](C(C1)(C)C)(O)C1CC1)c1ncsc1
• InChI: InChI=1S/C13H18N2O2S/c1-12(2)6-15(7-13(12,17)9-3-4-9)11(16)10-5-18-8-14-10/h5,8-9,17H,3-4,6-7H2,1-2H3/t13-/m1/s1
• InChIKey: MGKCPWFJQGXABK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(1,3-thiazol-4-ylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2500019
• LogD (pH = 7.4): 1.2500021
• Log P: 1.2500024
• 摩尔折射率: 69.216 cm^3
• 极化性: 26.742508 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2