[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 845847
• 分子式: C19H29F2N3O2
• 平均质量: 369.4492664
• 单一同位素质量: 369.22278362
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H29F2N3O2/c1-22-5-7-23(8-6-22)9-14-10-24(11-15(14)13-25)12-16-18(26-2)4-3-17(20)19(16)21/h3-4,14-15,25H,5-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DIIANGJZQDVIKL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-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): -3.6459136
• LogD (pH = 7.4): -0.48533067
• Log P: 0.94374067
• 摩尔折射率: 99.4176 cm^3
• 极化性: 38.03075 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.96
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6