N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 359742
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CCCC1)C1N(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H25N3O2S/c1-12-8-10-23-15(12)11-20(13-5-2-3-6-13)16(21)14-7-4-9-19(14)17(18)22/h8,10,13-14H,2-7,9,11H2,1H3,(H2,18,22)
• InChIKey: IFQJYIUYXMASAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-cyclopentyl-N~2~-[(3-methyl-2-thienyl)methyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.888527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3251426
• LogD (pH = 7.4): 2.3251426
• Log P: 2.3251426
• 摩尔折射率: 90.8794 cm^3
• 极化性: 34.96179 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4