N-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 457533
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C16H23FN2O3/c1-4-18-16(20)11-5-6-19(9-11)10-12-7-14(21-2)15(22-3)8-13(12)17/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)
• InChIKey: SOGKASBOZJXHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2-fluoro-4,5-dimethoxybenzyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92779386
• LogD (pH = 7.4): 0.7906314
• Log P: 1.2999928
• 摩尔折射率: 82.8379 cm^3
• 极化性: 31.795057 Å^3
• 极化表面积: 50.8 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: 1.09
• LOG S: -2.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6