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

• ChemBase编号: 355494
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C1CCOCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-16-11-22-17(12-21-16)13-24-15-20(7-3-19(24)25)6-2-8-23(14-20)18-4-9-26-10-5-18/h11-12,18H,2-10,13-15H2,1H3
• InChIKey: VCTMVPURYAHVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(tetrahydro-2H-pyran-4-yl)-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): -3.7252216
• LogD (pH = 7.4): -2.564276
• Log P: -0.3062233
• 摩尔折射率: 99.8398 cm^3
• 极化性: 39.166943 Å^3
• 极化表面积: 58.56 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: 2.11
• LOG S: -3.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3