4-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide

• ChemBase编号: 393745
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-3-12-19(13-4-2)14-7-15-21(19)18(23)11-10-17(22)20-16-8-5-6-9-16/h3-4,16H,1-2,5-15H2,(H,20,22)
• InChIKey: TWIZYWVORIUWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide
• 别名: N-cyclopentyl-4-(2,2-diallylpyrrolidin-1-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.024673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4425168
• LogD (pH = 7.4): 2.4425173
• Log P: 2.4425173
• 摩尔折射率: 93.2209 cm^3
• 极化性: 36.19911 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8