5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-cyclopentylpiperidin-2-one

• ChemBase编号: 701116
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC(C(=O)N2C(CC=C)(CC=C)CCC2)CCC1=O)C1CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-3-12-21(13-4-2)14-7-15-23(21)20(25)17-10-11-19(24)22(16-17)18-8-5-6-9-18/h3-4,17-18H,1-2,5-16H2
• InChIKey: RLODQOOJGGBVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• 别名: 1-cyclopentyl-5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8915493
• LogD (pH = 7.4): 2.891554
• Log P: 2.891554
• 摩尔折射率: 100.8065 cm^3
• 极化性: 39.154007 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6