methyl 1-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 404683
• 分子式: C27H28N2O7
• 平均质量: 492.52042
• 单一同位素质量: 492.18965125
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)OC)CC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H28N2O7/c1-34-25(32)19-9-11-28(12-10-19)23(30)14-27(20-5-3-2-4-6-20)15-24(31)29(26(27)33)16-18-7-8-21-22(13-18)36-17-35-21/h2-8,13,19H,9-12,14-17H2,1H3
• InChIKey: JMFMGABXYZRIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.566658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7944566
• LogD (pH = 7.4): 1.7944567
• Log P: 1.7944567
• 摩尔折射率: 127.7611 cm^3
• 极化性: 50.02495 Å^3
• 极化表面积: 102.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.57
• 极化表面积: 102.45 Å^2