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

• ChemBase编号: 330466
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCCCc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCCc1cccnc1
• InChI: InChI=1S/C23H27N3O4/c27-21(25-12-2-4-17-3-1-11-24-15-17)7-9-23(10-8-22(28)26-23)14-18-5-6-19-20(13-18)30-16-29-19/h1,3,5-6,11,13,15H,2,4,7-10,12,14,16H2,(H,25,27)(H,26,28)
• InChIKey: MQLMDBHTHZPKSE-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-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.811419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6082597
• LogD (pH = 7.4): 1.6993842
• Log P: 1.7007155
• 摩尔折射率: 111.0218 cm^3
• 极化性: 43.443447 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.48
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 9