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

• ChemBase编号: 503307
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C19H29FN2O3/c1-24-18-7-14(17(20)8-19(18)25-2)9-22-11-15(16(12-22)13-23)10-21-5-3-4-6-21/h7-8,15-16,23H,3-6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UGNZOZBUWKAQPB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1840653
• LogD (pH = 7.4): -1.4137194
• Log P: 1.2020453
• 摩尔折射率: 97.1553 cm^3
• 极化性: 37.501766 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: 1.32
• LOG S: -1.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7