7-(cyclopropylmethyl)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 571010
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1)C
• InChI: InChI=1S/C18H28N4O/c1-14-10-16(20(2)19-14)17(23)22-9-7-18(13-22)6-3-8-21(12-18)11-15-4-5-15/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: NMJTVDUUVUUJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(1,3-dimethyl-1H-pyrazol-5-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): -2.3242457
• LogD (pH = 7.4): -1.0987132
• Log P: 1.0788292
• 摩尔折射率: 103.0258 cm^3
• 极化性: 34.939175 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3