(3R,4R)-3-cyclobutyl-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol

• ChemBase编号: 662204
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-12-10-20(11-17(12,21)14-8-5-9-14)16-19-18-15(22-16)13-6-3-2-4-7-13/h2-4,6-7,12,14,21H,5,8-11H2,1H3/t12-,17+/m1/s1
• InChIKey: QQCFTIWMSCNWTQ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.935313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4516892
• LogD (pH = 7.4): 3.4516938
• Log P: 3.451694
• 摩尔折射率: 100.1006 cm^3
• 极化性: 34.382614 Å^3
• 极化表面积: 49.25 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: 2.92
• LOG S: -3.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3