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

• ChemBase编号: 350772
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)CC(C(=O)N(C2CCSCC2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)N(C1CCSCC1)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-14(2)15-4-6-18(7-5-15)22-13-16(12-19(22)23)20(24)21(3)17-8-10-25-11-9-17/h4-7,14,16-17H,8-13H2,1-3H3
• InChIKey: WPYGMSVPDKDGGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.267012
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4187558
• LogD (pH = 7.4): 2.418756
• Log P: 2.418756
• 摩尔折射率: 103.2776 cm^3
• 极化性: 40.03815 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4