2-[(5-methylpyrazin-2-yl)methyl]-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 629576
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)N1CCNCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C21H32N6O2/c1-17-12-24-18(13-23-17)14-27-16-21(3-2-19(27)28)4-8-25(9-5-21)15-20(29)26-10-6-22-7-11-26/h12-13,22H,2-11,14-16H2,1H3
• InChIKey: TTYYTQNUECQEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(2-oxo-2-piperazin-1-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.4642954
• LogD (pH = 7.4): -3.0042713
• Log P: -1.8408524
• 摩尔折射率: 109.9739 cm^3
• 极化性: 43.061108 Å^3
• 极化表面积: 81.67 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.81
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4