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

• ChemBase编号: 704267
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H21N3O2S/c1-3-4-11-12(20-16-15-11)13(18)17-7-9(2)14(19,8-17)10-5-6-10/h9-10,19H,3-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: QONWUIFSDJESKR-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7106591
• LogD (pH = 7.4): 1.7106593
• Log P: 1.7106594
• 摩尔折射率: 77.9382 cm^3
• 极化性: 29.519718 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.04
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4