9-(2-methyloxolane-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 546707
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(OCCC1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C21H30N4O3/c1-16-12-23-17(13-22-16)14-25-15-21(6-4-18(25)26)7-9-24(10-8-21)19(27)20(2)5-3-11-28-20/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: OCOWVWNXOPHCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyloxolane-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyloxolane-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2,9-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): -0.32003963
• LogD (pH = 7.4): -0.3200246
• Log P: -0.32002443
• 摩尔折射率: 104.2425 cm^3
• 极化性: 40.715954 Å^3
• 极化表面积: 75.63 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: -0.24
• LOG S: -3.12
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3