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

• ChemBase编号: 571384
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-16-18(19(26)25(23(16)3)17-8-5-4-6-9-17)14-24-12-7-10-21(11-13-24)15-22(2)20(27)28-21/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: QDAHJFYXGUHVMB-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]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.003974
• LogD (pH = 7.4): -0.39986083
• Log P: 1.1850958
• 摩尔折射率: 108.1865 cm^3
• 极化性: 41.28981 Å^3
• 极化表面积: 56.33 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: 1.28
• LOG S: -3.1
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 3