3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

• ChemBase编号: 385942
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c29-23(26-12-14-28-13-9-19-3-1-2-4-20(19)28)7-10-25(11-8-24(30)27-25)16-18-5-6-21-22(15-18)32-17-31-21/h1-6,9,13,15H,7-8,10-12,14,16-17H2,(H,26,29)(H,27,30)
• InChIKey: GBSVMHPAQSTBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(indol-1-yl)ethyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.991533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5848439
• LogD (pH = 7.4): 2.5848439
• Log P: 2.5848439
• 摩尔折射率: 119.2823 cm^3
• 极化性: 47.687046 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.47
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8