(3R,4R)-3-cyclobutyl-4-methyl-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 581438
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H20N2O2S/c1-9-7-16(8-14(9,18)11-4-3-5-11)13(17)12-6-15-10(2)19-12/h6,9,11,18H,3-5,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: WCUHGNSNVPBVRN-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0717515
• LogD (pH = 7.4): 1.0718715
• Log P: 1.0718732
• 摩尔折射率: 74.0709 cm^3
• 极化性: 28.49936 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: 0.15
• LOG S: -2.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2