2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 402088
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CCC)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C28H32N2O6/c1-2-12-29(18-22-9-6-13-34-22)25(31)15-28(21-7-4-3-5-8-21)16-26(32)30(27(28)33)17-20-10-11-23-24(14-20)36-19-35-23/h3-5,7-8,10-11,14,22H,2,6,9,12-13,15-19H2,1H3
• InChIKey: YSHJRLJTSANVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.566658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8733711
• LogD (pH = 7.4): 2.8733714
• Log P: 2.8733714
• 摩尔折射率: 132.1374 cm^3
• 极化性: 51.754456 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.12
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7