8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 407373
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-24-16(3)18(15(2)21-24)19(26)22-10-7-20(8-11-22)13-17(25)23(14-20)9-6-12-27-4/h5-14H2,1-4H3
• InChIKey: VHJGQRDPZFJSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methoxypropyl)-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): -0.16065933
• LogD (pH = 7.4): -0.16020909
• Log P: -0.16020335
• 摩尔折射率: 116.793 cm^3
• 极化性: 39.680367 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6