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

• ChemBase编号: 551003
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(n(nc1C)C)C)CN1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-17-20(18(2)25(3)24-17)15-26-12-8-22(9-13-26)7-4-21(28)27(16-22)14-19-5-10-23-11-6-19/h5-6,10-11H,4,7-9,12-16H2,1-3H3
• InChIKey: FMYLENXQVYMNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-[(trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): -2.1314201
• LogD (pH = 7.4): -0.34712368
• Log P: 1.0647782
• 摩尔折射率: 122.8631 cm^3
• 极化性: 42.64386 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.52
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4