1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 404170
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CC)CCCC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H30N2O5/c1-2-21-10-6-7-13-28(21)24(30)15-27(20-8-4-3-5-9-20)16-25(31)29(26(27)32)17-19-11-12-22-23(14-19)34-18-33-22/h3-5,8-9,11-12,14,21H,2,6-7,10,13,15-18H2,1H3
• InChIKey: TXJBSRORARIZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3649151
• LogD (pH = 7.4): 3.3649156
• Log P: 3.3649156
• 摩尔折射率: 125.6949 cm^3
• 极化性: 49.206654 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.9
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5