8-[2-(dimethylamino)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 326007
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(CCN(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CN(CCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H31N5O/c1-16-11-21-17(12-20-16)13-24-15-19(7-5-18(24)25)6-4-8-23(14-19)10-9-22(2)3/h11-12H,4-10,13-15H2,1-3H3
• InChIKey: NVUCGVOZRQCZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(dimethylamino)ethyl]-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8562589
• LogD (pH = 7.4): -2.2873437
• Log P: -0.24876489
• 摩尔折射率: 99.3834 cm^3
• 极化性: 38.883152 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5