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

• ChemBase编号: 553299
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(C1CCNCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C1CCNCC1
• InChI: InChI=1S/C20H31N5O/c1-16-11-23-17(12-22-16)13-25-15-20(7-3-19(25)26)6-2-10-24(14-20)18-4-8-21-9-5-18/h11-12,18,21H,2-10,13-15H2,1H3
• InChIKey: FDMWRWBYOHSWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(piperidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(piperidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(4-piperidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.284902
• LogD (pH = 7.4): -4.070078
• Log P: -0.6236512
• 摩尔折射率: 101.5207 cm^3
• 极化性: 39.996246 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.46
• LOG S: -2.2
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3