N-[4-(pyrrolidin-1-yl)butyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 468579
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(NC(=O)CCC(=O)NCCCCN2CCCC2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(NCCCCN1CCCC1)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-14-17(2)21(18(3)15-16)23-20(26)9-8-19(25)22-10-4-5-11-24-12-6-7-13-24/h14-15H,4-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WRASSDDJCPTQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyrrolidin-1-yl)butyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-[4-(pyrrolidin-1-yl)butyl]-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-(4-pyrrolidin-1-ylbutyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.873525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44707015
• LogD (pH = 7.4): 0.59601885
• Log P: 2.994581
• 摩尔折射率: 108.7269 cm^3
• 极化性: 40.924004 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9