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

• ChemBase编号: 672239
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(OC)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)OC
• InChI: InChI=1S/C20H30N4O3/c1-4-17(27-3)19(26)23-9-7-20(8-10-23)6-5-18(25)24(14-20)13-16-12-21-15(2)11-22-16/h11-12,17H,4-10,13-14H2,1-3H3
• InChIKey: VQHAHYNJHSWGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxybutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methoxybutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methoxybutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27927262
• LogD (pH = 7.4): -0.27925763
• Log P: -0.27925745
• 摩尔折射率: 101.2608 cm^3
• 极化性: 39.600426 Å^3
• 极化表面积: 75.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 75.63 Å^2