2-(3-methoxypropyl)-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 360986
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCOC)C
• InChI: InChI=1S/C20H32N4O3/c1-4-6-16-13-17(22(2)21-16)19(26)23-10-7-20(8-11-23)14-18(25)24(15-20)9-5-12-27-3/h13H,4-12,14-15H2,1-3H3
• InChIKey: AEKXJZMMGQZTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(2-methyl-5-propylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34844318
• LogD (pH = 7.4): 0.34853187
• Log P: 0.348533
• 摩尔折射率: 116.0001 cm^3
• 极化性: 39.757763 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7