N-cyclopentyl-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 415996
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C12(N=C(NC1=O)C)CCN(C(=O)NC1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)C)NC1CCCC1
• InChI: InChI=1S/C14H22N4O2/c1-10-15-12(19)14(17-10)6-8-18(9-7-14)13(20)16-11-4-2-3-5-11/h11H,2-9H2,1H3,(H,16,20)(H,15,17,19)
• InChIKey: IGIRPUSGUHWYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: N-cyclopentyl-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39514267
• LogD (pH = 7.4): -0.37756282
• Log P: -0.3773334
• 摩尔折射率: 74.1752 cm^3
• 极化性: 28.65409 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.14
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 1