8-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 627745
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(n3nccc3)cc(cc1C)C)CC2)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H26N4O2/c1-15-11-16(2)17(18(12-15)24-8-4-7-21-24)13-23-9-5-20(6-10-23)14-22(3)19(25)26-20/h4,7-8,11-12H,5-6,9-10,13-14H2,1-3H3
• InChIKey: WYMRKPUGZZOKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5082471
• LogD (pH = 7.4): 1.1191366
• Log P: 2.6525393
• 摩尔折射率: 102.3113 cm^3
• 极化性: 39.47339 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3