N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 336876
• 分子式: C25H35FN2O4
• 平均质量: 446.5548032
• 单一同位素质量: 446.25808583
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N(CC1CCCO1)CC1CCC1)F
• InChI: InChI=1S/C25H35FN2O4/c1-31-20-7-8-22(26)19(14-20)15-25(11-9-23(29)27-25)12-10-24(30)28(16-18-4-2-5-18)17-21-6-3-13-32-21/h7-8,14,18,21H,2-6,9-13,15-17H2,1H3,(H,27,29)
• InChIKey: JHFHUHQXHYOUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-(cyclobutylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(cyclobutylmethyl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.711378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.689892
• LogD (pH = 7.4): 2.689893
• Log P: 2.6898932
• 摩尔折射率: 119.8172 cm^3
• 极化性: 46.610394 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.1
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9