(3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 595734
• 分子式: C17H28F2N4O
• 平均质量: 342.4272264
• 单一同位素质量: 342.22311798
• SMILES: c1([nH]nc(c1)CN1C[C@H](N2CCC(CC2)(F)F)[C@H](C1)O)C(C)(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28F2N4O/c1-16(2,3)15-8-12(20-21-15)9-22-10-13(14(24)11-22)23-6-4-17(18,19)5-7-23/h8,13-14,24H,4-7,9-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: TUUJJUBOXMZBDM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoro-1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.728285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3284205
• LogD (pH = 7.4): 1.4365658
• Log P: 2.1116316
• 摩尔折射率: 89.5947 cm^3
• 极化性: 34.499584 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.11
• LOG S: -0.78
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4