8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 583086
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c([nH]nc1C)C)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N4O2/c1-11-13(12(2)17-16-11)9-19-7-4-5-15(6-8-19)10-18(3)14(20)21-15/h4-10H2,1-3H3,(H,16,17)
• InChIKey: HGKFPKNAWPUNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4144046
• LogD (pH = 7.4): -0.7494817
• Log P: 0.6923561
• 摩尔折射率: 81.9404 cm^3
• 极化性: 31.060823 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.27
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2