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

• ChemBase编号: 379324
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-10(2)15-18-12(4)14(22-15)16(20)19-8-11(3)17(21,9-19)13-6-5-7-13/h10-11,13,21H,5-9H2,1-4H3/t11-,17+/m1/s1
• InChIKey: UYJBMSCVZRILAI-DIFFPNOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4467106
• LogD (pH = 7.4): 2.4467647
• Log P: 2.4467654
• 摩尔折射率: 87.8638 cm^3
• 极化性: 33.917534 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.82
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3