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

• ChemBase编号: 863142
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCCOc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCOc1cccnc1
• InChI: InChI=1S/C22H25N3O5/c26-20(24-10-11-28-17-2-1-9-23-14-17)5-7-22(8-6-21(27)25-22)13-16-3-4-18-19(12-16)30-15-29-18/h1-4,9,12,14H,5-8,10-11,13,15H2,(H,24,26)(H,25,27)
• InChIKey: IALHTGCPGXZUSL-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-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.593418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8177796
• LogD (pH = 7.4): 0.8860983
• Log P: 0.88706213
• 摩尔折射率: 107.6054 cm^3
• 极化性: 42.30989 Å^3
• 极化表面积: 98.78 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: 2
• Log P: 1.45
• LOG S: -1.78
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 9