2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 623688
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCCC1)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4S/c1-25(16-19-10-5-6-12-30-19)21(27)14-24(18-8-3-2-4-9-18)15-22(28)26(23(24)29)17-20-11-7-13-31-20/h2-4,7-9,11,13,19H,5-6,10,12,14-17H2,1H3
• InChIKey: MPVZYEJUIKPGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7282577
• LogD (pH = 7.4): 2.7282577
• Log P: 2.7282577
• 摩尔折射率: 118.5888 cm^3
• 极化性: 46.101357 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.57
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7