N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 786035
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(C(=O)NCC(N2CCCC2)c2ccc(cc2)F)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H27FN2O2/c1-24-14-19(9-4-10-19)18(23)21-13-17(22-11-2-3-12-22)15-5-7-16(20)8-6-15/h5-8,17H,2-4,9-14H2,1H3,(H,21,23)
• InChIKey: FEVQKGMBFYEQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50376517
• LogD (pH = 7.4): 2.2098074
• Log P: 2.6875064
• 摩尔折射率: 92.449 cm^3
• 极化性: 35.89433 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7