2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 473245
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2c(c(n[nH]2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-13(2)18-19-14(12)5-6-15(22)21-10-8-17(11-21)7-4-9-20(3)16(17)23/h4-11H2,1-3H3,(H,18,19)
• InChIKey: MNEGHDVZRREXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35966653
• LogD (pH = 7.4): 0.36093435
• Log P: 0.36095053
• 摩尔折射率: 89.5467 cm^3
• 极化性: 33.74097 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3