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

• ChemBase编号: 711650
• 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)CN(C(=O)c1ncccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-16-11-24-17(12-23-16)13-26-15-21(8-6-19(26)27)7-4-10-25(14-21)20(28)18-5-2-3-9-22-18/h2-3,5,9,11-12H,4,6-8,10,13-15H2,1H3
• InChIKey: ICFMHGAJWLXPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-2-ylcarbonyl)-2,8-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): -0.018193526
• LogD (pH = 7.4): -0.018163122
• Log P: -0.018162735
• 摩尔折射率: 103.7771 cm^3
• 极化性: 40.01641 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: -0.51
• LOG S: -2.84
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3