2-cyclopropyl-8-(heptan-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 755623
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)C(CCC)CCC)C1CC1
• Canonical SMILES: CCCC(N1CCC2(CC1)N=C(NC2=O)C1CC1)CCC
• InChI: InChI=1S/C17H29N3O/c1-3-5-14(6-4-2)20-11-9-17(10-12-20)16(21)18-15(19-17)13-7-8-13/h13-14H,3-12H2,1-2H3,(H,18,19,21)
• InChIKey: IBVVQCVVENEPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(heptan-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-cyclopropyl-8-(heptan-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-cyclopropyl-8-(1-propylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.185089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85667276
• LogD (pH = 7.4): -0.13864176
• Log P: 2.6383011
• 摩尔折射率: 84.734 cm^3
• 极化性: 33.315376 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.93
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6