8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 778659
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H23N3O4/c1-14-16(17(23)22(20(14)2)15-6-4-3-5-7-15)12-21-10-8-19(9-11-21)13-25-18(24)26-19/h3-7H,8-13H2,1-2H3
• InChIKey: DAFYHQOKBDXZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4854331
• LogD (pH = 7.4): 0.28854495
• Log P: 1.1732177
• 摩尔折射率: 96.6954 cm^3
• 极化性: 37.18138 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.38
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3