[(3R,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 708454
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C20H31FN2O3/c1-25-19-8-15(18(21)9-20(19)26-2)10-23-12-16(17(13-23)14-24)11-22-6-4-3-5-7-22/h8-9,16-17,24H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KQMYNEPJWQBQOX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-fluoro-4,5-dimethoxybenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7276258
• LogD (pH = 7.4): -0.85882235
• Log P: 1.646614
• 摩尔折射率: 101.7563 cm^3
• 极化性: 39.338734 Å^3
• 极化表面积: 45.17 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: 1.89
• LOG S: -2.48
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7