2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 820923
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCC2(C1)CCCNC2)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c25-17(23-10-2-1-3-11-23)15-16(22-9-8-21-15)18(26)24-12-6-19(14-24)5-4-7-20-13-19/h8-9,20H,1-7,10-14H2
• InChIKey: YVQRBCOKZVEGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.303677
• LogD (pH = 7.4): -2.6888776
• Log P: -0.07931304
• 摩尔折射率: 98.3727 cm^3
• 极化性: 37.52874 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2