N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 711690
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)CCO)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: OCCN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-4-5-17(26-14)13-21(7-8-23)19(25)16-9-18(24)22(12-16)11-15-3-2-6-20-10-15/h2-6,10,16,23H,7-9,11-13H2,1H3
• InChIKey: XSKXGDKELNERCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6907679
• LogD (pH = 7.4): 0.76203257
• Log P: 0.7630422
• 摩尔折射率: 100.1629 cm^3
• 极化性: 38.35243 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7