1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 484954
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H24N2O2S/c1-10(2)15(19)8-17(7-11(15)3)14(18)6-5-13-12(4)16-9-20-13/h9-11,19H,5-8H2,1-4H3/t11-,15-/m1/s1
• InChIKey: ULPUYUXRGCJNGN-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5237365
• LogD (pH = 7.4): 1.5240656
• Log P: 1.5240699
• 摩尔折射率: 80.2293 cm^3
• 极化性: 31.238537 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4