2-propyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 378568
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: C(=O)(N1C(C=CC1)CCC)C1(N2CCCC2)CCCC1
• Canonical SMILES: CCCC1C=CCN1C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C17H28N2O/c1-2-8-15-9-7-14-19(15)16(20)17(10-3-4-11-17)18-12-5-6-13-18/h7,9,15H,2-6,8,10-14H2,1H3
• InChIKey: FESGIFVOKVUEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-propyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,5-dihydropyrrole
• 别名: 2-propyl-1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-2,5-dihydro-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24271065
• LogD (pH = 7.4): 1.2608838
• Log P: 3.0365655
• 摩尔折射率: 83.5757 cm^3
• 极化性: 32.353 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.45
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4