[(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 690208
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H30FN3O2/c1-21-5-7-22(8-6-21)11-16-12-23(13-17(16)14-24)10-15-9-18(25-2)3-4-19(15)20/h3-4,9,16-17,24H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XDVLRFBQPIISMI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2-fluoro-5-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): -4.4201293
• LogD (pH = 7.4): -1.0398592
• Log P: 0.8010387
• 摩尔折射率: 99.2012 cm^3
• 极化性: 38.33659 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: 0.08
• LOG S: -0.82
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6