3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 368560
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: n1c(c(sc1)CCCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCCc1scnc1C
• InChI: InChI=1S/C22H27N3O4S/c1-15-19(30-13-24-15)3-2-10-23-20(26)6-8-22(9-7-21(27)25-22)12-16-4-5-17-18(11-16)29-14-28-17/h4-5,11,13H,2-3,6-10,12,14H2,1H3,(H,23,26)(H,25,27)
• InChIKey: XYZSWNBRCSOAPK-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-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.766438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8406539
• LogD (pH = 7.4): 1.8409859
• Log P: 1.8409903
• 摩尔折射率: 112.9167 cm^3
• 极化性: 43.915436 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: 1.49
• LOG S: -2.85
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 9