2-ethyl-9-(5-methylpyrazine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 749065
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc(cn1)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-26-16-20(19-7-5-4-6-8-19)13-23(17-26)9-11-27(12-10-23)22(28)21-15-24-18(2)14-25-21/h4-8,14-15,20H,3,9-13,16-17H2,1-2H3
• InChIKey: TZPAMPNGGFWNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(5-methylpyrazine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(5-methylpyrazine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(5-methyl-2-pyrazinyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3633665
• LogD (pH = 7.4): -0.15889668
• Log P: 2.0451422
• 摩尔折射率: 111.6873 cm^3
• 极化性: 42.987415 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3