2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531811
• 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)c1ccncc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-16-11-24-18(12-23-16)13-26-15-21(7-3-19(26)27)6-2-10-25(14-21)20(28)17-4-8-22-9-5-17/h4-5,8-9,11-12H,2-3,6-7,10,13-15H2,1H3
• InChIKey: AVWBOJCWSFYCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-isonicotinoyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40689355
• LogD (pH = 7.4): -0.40404946
• Log P: -0.40401307
• 摩尔折射率: 104.1491 cm^3
• 极化性: 40.010902 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: -0.89
• LOG S: -2.52
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3