8-(1-ethyl-3-methylpiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 449735
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C1(C(=O)N2CCC3(N=C(NC3=O)CCC(C)C)CC2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC2(CC1)N=C(NC2=O)CCC(C)C
• InChI: InChI=1S/C21H36N4O2/c1-5-24-12-6-9-20(4,15-24)19(27)25-13-10-21(11-14-25)18(26)22-17(23-21)8-7-16(2)3/h16H,5-15H2,1-4H3,(H,22,23,26)
• InChIKey: YZUYTGDTEWXNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-3-methylpiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(1-ethyl-3-methylpiperidine-3-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.216465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.619274
• LogD (pH = 7.4): -0.39925814
• Log P: 1.809882
• 摩尔折射率: 107.388 cm^3
• 极化性: 41.89339 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5