2-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 586771
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1n(c(c(c1C)CCN1C(=O)CCC2(C1)CCNCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCN1CC2(CCNCC2)CCC1=O)C
• InChI: InChI=1S/C18H30N4O/c1-4-22-15(3)16(14(2)20-22)6-12-21-13-18(7-5-17(21)23)8-10-19-11-9-18/h19H,4-13H2,1-3H3
• InChIKey: SFJBUWJZRZQRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4019399
• LogD (pH = 7.4): -1.7122633
• Log P: 0.8203987
• 摩尔折射率: 104.6163 cm^3
• 极化性: 35.794407 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4