3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 602006
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)CCCC2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H25N3O2S2/c24-17(21-13-19-22-15-5-1-2-6-16(15)27-19)7-9-20(10-8-18(25)23-20)12-14-4-3-11-26-14/h3-4,11H,1-2,5-10,12-13H2,(H,21,24)(H,23,25)
• InChIKey: FCDHQQZUPUATSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.373915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6649635
• LogD (pH = 7.4): 2.6653693
• Log P: 2.6653748
• 摩尔折射率: 106.588 cm^3
• 极化性: 41.135075 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7