[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 345944
• 分子式: C19H29F2N3O2
• 平均质量: 369.4492664
• 单一同位素质量: 369.22278362
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(OC(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C19H29F2N3O2/c1-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-2-3-5-18(15)26-19(20)21/h2-5,16-17,19,25H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XWADPLMURMJADN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[2-(difluoromethoxy)benzyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6754243
• LogD (pH = 7.4): -0.29938453
• Log P: 1.585095
• 摩尔折射率: 98.9937 cm^3
• 极化性: 38.099274 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7