3,7-dimethyl-11-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 713190
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C19H33N5O/c1-5-9-24-14-17(16(2)20-24)18(25)23-11-6-10-22(4)19(15-23)7-12-21(3)13-8-19/h14H,5-13,15H2,1-4H3
• InChIKey: SUUJAAXSAKXBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-(3-methyl-1-propylpyrazole-4-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -3.925371
• LogD (pH = 7.4): -1.2717515
• Log P: 0.56745297
• 摩尔折射率: 113.9535 cm^3
• 极化性: 39.032665 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4