2-[(5-methylpyrazin-2-yl)methyl]-9-(pyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 482967
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccncc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-16-12-24-18(13-23-16)14-26-15-21(5-2-19(26)27)6-10-25(11-7-21)20(28)17-3-8-22-9-4-17/h3-4,8-9,12-13H,2,5-7,10-11,14-15H2,1H3
• InChIKey: CKXKBEZNWORDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-isonicotinoyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5628076
• LogD (pH = 7.4): -0.559957
• Log P: -0.55992055
• 摩尔折射率: 104.3031 cm^3
• 极化性: 40.010906 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.4
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3