3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 837641
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1cc3c(OCO3)cc1)CCCC2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H27N3O4S/c27-20(24-13-22-25-16-3-1-2-4-19(16)31-22)7-9-23(10-8-21(28)26-23)12-15-5-6-17-18(11-15)30-14-29-17/h5-6,11H,1-4,7-10,12-14H2,(H,24,27)(H,26,28)
• InChIKey: BNMAKBAFWGMLMI-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.131766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3753157
• LogD (pH = 7.4): 2.375721
• Log P: 2.375727
• 摩尔折射率: 115.3546 cm^3
• 极化性: 44.95431 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.21
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7