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

• ChemBase编号: 511926
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C21H28N6O/c1-16-10-25-18(11-24-16)13-27-15-21(7-5-19(27)28)6-3-9-26(14-21)12-17-4-2-8-23-20(17)22/h2,4,8,10-11H,3,5-7,9,12-15H2,1H3,(H2,22,23)
• InChIKey: DKBZUAZVMAHZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): -2.6722343
• LogD (pH = 7.4): -0.8552423
• Log P: 0.0049228575
• 摩尔折射率: 108.8339 cm^3
• 极化性: 41.666393 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 0.09
• LOG S: -3.36
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4