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

• ChemBase编号: 552219
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-18-20(15-24-25(18)2)16-26-13-8-22(9-14-26)7-3-21(28)27(17-22)12-6-19-4-10-23-11-5-19/h4-5,10-11,15H,3,6-9,12-14,16-17H2,1-2H3
• InChIKey: MJWIUYHAWCAWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8494992
• LogD (pH = 7.4): -0.004119115
• Log P: 1.2220691
• 摩尔折射率: 123.0266 cm^3
• 极化性: 42.72631 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5