2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 598771
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1[nH]ccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H25N5O2/c1-15-10-23-16(11-22-15)12-25-14-20(7-5-18(25)26)6-3-9-24(13-20)19(27)17-4-2-8-21-17/h2,4,8,10-11,21H,3,5-7,9,12-14H2,1H3
• InChIKey: SEFBCZVMHPSLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.759982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18647069
• LogD (pH = 7.4): -0.18645577
• Log P: -0.1864554
• 摩尔折射率: 100.9423 cm^3
• 极化性: 38.62536 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3