N-butyl-2-(cyclopropylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 857286
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1=C(NC(=O)C21CCN(C(=O)NCCCC)CC2)CC1CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(CC1)N=C(NC2=O)CC1CC1
• InChI: InChI=1S/C16H26N4O2/c1-2-3-8-17-15(22)20-9-6-16(7-10-20)14(21)18-13(19-16)11-12-4-5-12/h12H,2-11H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: MQFGQBCMPXWAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5478108
• LogD (pH = 7.4): 0.56010187
• Log P: 0.5602614
• 摩尔折射率: 83.6099 cm^3
• 极化性: 32.3209 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.07
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5