N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 820861
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N(C(=O)CCCN1C(=O)CCC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCCN1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2S/c1-16-6-7-18(26-16)15-23(14-17-8-10-21-11-9-17)20(25)5-3-13-22-12-2-4-19(22)24/h6-11H,2-5,12-15H2,1H3
• InChIKey: WSSOPKOHJIEIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9685493
• LogD (pH = 7.4): 2.07653
• Log P: 2.0781496
• 摩尔折射率: 103.3237 cm^3
• 极化性: 39.54432 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8