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

• ChemBase编号: 649874
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)O
• InChI: InChI=1S/C19H28N4O3/c1-3-16(24)18(26)22-8-6-19(7-9-22)5-4-17(25)23(13-19)12-15-11-20-14(2)10-21-15/h10-11,16,24H,3-9,12-13H2,1-2H3
• InChIKey: VDFNRVHTNKCLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9223991
• LogD (pH = 7.4): -0.92238486
• Log P: -0.92238396
• 摩尔折射率: 96.5096 cm^3
• 极化性: 37.694683 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4