7-methyl-12-oxo-N-propyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 762584
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C14H26N4O2/c1-3-7-16-13(20)18-10-5-14(6-11-18)12(19)15-8-4-9-17(14)2/h3-11H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: PDWDUIVWRNHUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-12-oxo-N-propyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: 7-methyl-12-oxo-N-propyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: 7-methyl-12-oxo-N-propyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9756186
• LogD (pH = 7.4): -1.2647911
• Log P: -0.7753705
• 摩尔折射率: 78.2961 cm^3
• 极化性: 30.158588 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.86
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2