8-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 645289
• 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)CN(CCc1c([nH]nc1C)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H31N5O/c1-17-20(18(2)25-24-17)8-13-26-12-5-9-22(15-26)10-7-21(28)27(16-22)14-19-6-3-4-11-23-19/h3-4,6,11H,5,7-10,12-16H2,1-2H3,(H,24,25)
• InChIKey: VVFADFFVTTZMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.278584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.731842
• LogD (pH = 7.4): -0.109180264
• Log P: 1.4671427
• 摩尔折射率: 111.7259 cm^3
• 极化性: 42.650734 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5