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

• ChemBase编号: 516022
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1CCOCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCC1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-14(2)16-3-5-18(6-4-16)22-13-17(11-19(22)23)20(24)21-12-15-7-9-25-10-8-15/h3-6,14-15,17H,7-13H2,1-2H3,(H,21,24)
• InChIKey: OFNLGASNMJPBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7642066
• Log P: 1.7642066
• 摩尔折射率: 97.2213 cm^3
• 极化性: 37.672745 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.456642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7642066

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1