4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}butan-1-one

• ChemBase编号: 353377
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O3/c1-14-10-15(2)21(19-14)6-3-4-16(22)20-7-9-24-17(12-20)11-18-5-8-23-13-17/h10,18H,3-9,11-13H2,1-2H3
• InChIKey: KABCVZBUNRPJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}butan-1-one
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4696295
• LogD (pH = 7.4): -1.9754888
• Log P: -0.4417644
• 摩尔折射率: 102.2904 cm^3
• 极化性: 35.451706 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.35
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4