7-(cyclopropylmethyl)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 349131
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(C(=O)N2CC3(CN(CC4CC4)CCC3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1)C
• InChI: InChI=1S/C20H32N4O/c1-3-9-24-13-18(16(2)21-24)19(25)23-11-8-20(15-23)7-4-10-22(14-20)12-17-5-6-17/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: SWGCZXZGIOLDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-methyl-1-propylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3508193
• LogD (pH = 7.4): -0.0771988
• Log P: 2.0381584
• 摩尔折射率: 112.4209 cm^3
• 极化性: 38.618626 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3