7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 392050
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1c([nH]nc1C)C)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N4O3/c1-10-12(11(2)17-16-10)4-5-13(20)19-7-6-15(9-19)8-18(3)14(21)22-15/h4-9H2,1-3H3,(H,16,17)
• InChIKey: QRYWTBIZJPDKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10706334
• LogD (pH = 7.4): -0.10367991
• Log P: -0.10363659
• 摩尔折射率: 81.4119 cm^3
• 极化性: 30.798676 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.48
• LOG S: -1.84
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3