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

• ChemBase编号: 787070
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-10-15(2)16(17(11-14)22-7-3-6-20-22)12-21-8-4-19(5-9-21)13-24-18(23)25-19/h3,6-7,10-11H,4-5,8-9,12-13H2,1-2H3
• InChIKey: XGKSGEFVZLCLJO-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}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4427304
• LogD (pH = 7.4): 2.2146885
• Log P: 3.1580238
• 摩尔折射率: 95.4648 cm^3
• 极化性: 37.18895 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.65
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3