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

• ChemBase编号: 558827
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)c(nns1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1snnc1C
• InChI: InChI=1S/C13H19N3O2S/c1-8-6-16(7-13(8,18)10-4-3-5-10)12(17)11-9(2)14-15-19-11/h8,10,18H,3-7H2,1-2H3/t8-,13+/m1/s1
• InChIKey: UDDHAHBTVSXADZ-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0101234
• LogD (pH = 7.4): 1.0101234
• Log P: 1.0101235
• 摩尔折射率: 73.3113 cm^3
• 极化性: 27.692247 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.82
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2