2-[(5-methylpyrazin-2-yl)methyl]-9-[(6-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 431128
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(ccc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C22H29N5O/c1-17-4-3-5-19(25-17)14-26-10-8-22(9-11-26)7-6-21(28)27(16-22)15-20-13-23-18(2)12-24-20/h3-5,12-13H,6-11,14-16H2,1-2H3
• InChIKey: UWHDRUVYNANWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(6-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(6-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(6-methylpyridin-2-yl)methyl]-2,9-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): -2.018799
• LogD (pH = 7.4): -0.2798192
• Log P: 0.2963259
• 摩尔折射率: 108.0433 cm^3
• 极化性: 42.290234 Å^3
• 极化表面积: 62.22 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: 0.53
• LOG S: -1.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4