9-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 559856
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N5O/c1-3-12-28-19(2)20(15-25-28)16-26-13-9-23(10-14-26)8-7-22(29)27(18-23)17-21-6-4-5-11-24-21/h3-6,11,15H,1,7-10,12-14,16-18H2,2H3
• InChIKey: WVCXFTWLJTYUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-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): -1.2010485
• LogD (pH = 7.4): 0.5547219
• Log P: 1.7461298
• 摩尔折射率: 126.9121 cm^3
• 极化性: 44.407284 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6