(3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 710083
• 分子式: C13H18F2N4O2S
• 平均质量: 332.3694264
• 单一同位素质量: 332.11185328
• SMILES: c1(C(=O)N2C[C@H](N3CCC(CC3)(F)F)[C@H](C2)O)c(nns1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)C(=O)c1snnc1C
• InChI: InChI=1S/C13H18F2N4O2S/c1-8-11(22-17-16-8)12(21)19-6-9(10(20)7-19)18-4-2-13(14,15)3-5-18/h9-10,20H,2-7H2,1H3/t9-,10-/m0/s1
• InChIKey: ZUKGIMVCEWTNCF-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42176983
• LogD (pH = 7.4): 0.43433967
• Log P: 0.47006118
• 摩尔折射率: 76.8888 cm^3
• 极化性: 28.878532 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2