N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 354549
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC(C(=O)NC2(COC)CCCC2)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)16-6-8-18(9-7-16)23-13-17(12-19(23)24)20(25)22-21(14-26-3)10-4-5-11-21/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,25)
• InChIKey: JBOHKTLYHRBGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.87058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5739148
• LogD (pH = 7.4): 2.5739148
• Log P: 2.5739148
• 摩尔折射率: 101.2741 cm^3
• 极化性: 39.512676 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6