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

• ChemBase编号: 403282
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC2(OC(=O)NC2)CCC1)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H22N4O3/c1-10-11(2)17-18-12(10)4-5-13(20)19-7-3-6-15(9-19)8-16-14(21)22-15/h3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: XTEGFGLVKBHSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.642677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44577807
• LogD (pH = 7.4): 0.446012
• Log P: 0.4460172
• 摩尔折射率: 81.1857 cm^3
• 极化性: 30.801537 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.11
• LOG S: -2.38
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3