1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 507853
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1cc(CN2CCC(C2)(O)c2ccccc2)c(cc1OC)F
• InChI: InChI=1S/C19H22FNO3/c1-23-17-10-14(16(20)11-18(17)24-2)12-21-9-8-19(22,13-21)15-6-4-3-5-7-15/h3-7,10-11,22H,8-9,12-13H2,1-2H3
• InChIKey: OZHVEFUPJQMNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40437603
• LogD (pH = 7.4): 2.1270347
• Log P: 2.6483436
• 摩尔折射率: 91.1046 cm^3
• 极化性: 35.231796 Å^3
• 极化表面积: 41.93 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: 2.32
• LOG S: -2.59
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5