(3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 451161
• 分子式: C16H22F2N4O2
• 平均质量: 340.3682864
• 单一同位素质量: 340.1710824
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)F)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N4O2/c1-20-4-6-21(7-5-20)14-9-22(10-15(14)23)16(24)19-11-2-3-12(17)13(18)8-11/h2-3,8,14-15,23H,4-7,9-10H2,1H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: WVIKNMULJGIFDI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6235731
• LogD (pH = 7.4): 0.12430796
• Log P: 0.73383796
• 摩尔折射率: 87.5568 cm^3
• 极化性: 32.72881 Å^3
• 极化表面积: 59.05 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: 2
• Log P: -0.63
• LOG S: -2.45
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2