2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 368377
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)C(CCC(C)C)CC)N(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N=C(NC2=O)N(C)C)CCC(C)C
• InChI: InChI=1S/C17H32N4O/c1-6-14(8-7-13(2)3)21-11-9-17(10-12-21)15(22)18-16(19-17)20(4)5/h13-14H,6-12H2,1-5H3,(H,18,19,22)
• InChIKey: CPRWHPIKTJFFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(1-ethyl-4-methylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.027331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3914717
• LogD (pH = 7.4): -0.23637725
• Log P: 2.4087307
• 摩尔折射率: 90.7515 cm^3
• 极化性: 35.17969 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.19
• LOG S: -3.32
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6