2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 564810
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc3c(cc2C#N)CCCC3)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C20H25N5O2/c1-2-20(18(26)23-19(27)24-20)15-7-9-25(10-8-15)17-14(12-21)11-13-5-3-4-6-16(13)22-17/h11,15H,2-10H2,1H3,(H2,23,24,26,27)
• InChIKey: VUHIEMOOSDVRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.537535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.648444
• LogD (pH = 7.4): 2.6514084
• Log P: 2.6546025
• 摩尔折射率: 101.7329 cm^3
• 极化性: 38.290096 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.45
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 3