9-cyclooctyl-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685677
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)C1CCCCCCC1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)C2CCCCCCC2)CCC1=O
• InChI: InChI=1S/C23H36N4O/c1-19-15-25-20(16-24-19)17-27-18-23(10-9-22(27)28)11-13-26(14-12-23)21-7-5-3-2-4-6-8-21/h15-16,21H,2-14,17-18H2,1H3
• InChIKey: QCKITDSOUOIKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2239083
• LogD (pH = 7.4): -0.71769077
• Log P: 2.265091
• 摩尔折射率: 111.7345 cm^3
• 极化性: 43.996162 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: 3.32
• LOG S: -4.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3