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

• ChemBase编号: 447702
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(c(F)ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C19H30FN3O/c1-15-16(4-3-5-19(15)20)10-23-12-17(18(13-23)14-24)11-22-8-6-21(2)7-9-22/h3-5,17-18,24H,6-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QOOZJOPHJDMORJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-fluoro-2-methylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-fluoro-2-methylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(3-fluoro-2-methylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.265459
• LogD (pH = 7.4): -1.0199811
• Log P: 1.4721314
• 摩尔折射率: 97.7792 cm^3
• 极化性: 37.580296 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5