[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 491181
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H31FN2O2/c1-25-19-7-6-16(20(21)10-19)11-23-13-17(18(14-23)15-24)12-22-8-4-2-3-5-9-22/h6-7,10,17-18,24H,2-5,8-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: ANUDYPFKNLPHSN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3937032
• LogD (pH = 7.4): -0.6896007
• Log P: 2.248854
• 摩尔折射率: 99.8941 cm^3
• 极化性: 38.6482 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.92
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6