(3S,4S)-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 414693
• 分子式: C17H22F2N4O4
• 平均质量: 384.3777864
• 单一同位素质量: 384.16091164
• SMILES: N1(C(=O)Nc2cc3OC(Oc3cc2)(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)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H22F2N4O4/c1-21-4-6-22(7-5-21)12-9-23(10-13(12)24)16(25)20-11-2-3-14-15(8-11)27-17(18,19)26-14/h2-3,8,12-13,24H,4-7,9-10H2,1H3,(H,20,25)/t12-,13-/m0/s1
• InChIKey: BJYRTHINBLOXFY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.217063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8942635
• LogD (pH = 7.4): 0.85385275
• Log P: 1.464412
• 摩尔折射率: 90.9608 cm^3
• 极化性: 35.385124 Å^3
• 极化表面积: 77.51 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 2