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

• ChemBase编号: 786418
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25-17-20(16-24-25)5-12-26-14-8-22(9-15-26)7-2-21(28)27(18-22)13-6-19-3-10-23-11-4-19/h3-4,10-11,16-17H,2,5-9,12-15,18H2,1H3
• InChIKey: WZZRRXFODWXLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -1.9688644
• LogD (pH = 7.4): -0.22918174
• Log P: 1.311169
• 摩尔折射率: 122.6319 cm^3
• 极化性: 42.73036 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: 1.12
• LOG S: -1.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6