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

• ChemBase编号: 334615
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-15-9-21-16(10-20-15)11-24-14-19(7-5-17(24)25)6-4-8-23(13-19)18(26)12-22(2)3/h9-10H,4-8,11-14H2,1-3H3
• InChIKey: IFJUDQLUFNIFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N,N-dimethylglycyl)-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): -3.139402
• LogD (pH = 7.4): -1.502472
• Log P: -1.1490166
• 摩尔折射率: 99.0645 cm^3
• 极化性: 38.57965 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4