9-[6-(dimethylamino)pyrazin-2-yl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614668
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccccc3)CC2)cncc1N(C)C
• Canonical SMILES: CN(c1cncc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N5O/c1-26(2)20-16-24-17-21(25-20)27-14-11-23(12-15-27)10-8-22(29)28(18-23)13-9-19-6-4-3-5-7-19/h3-7,16-17H,8-15,18H2,1-2H3
• InChIKey: YIFFZNHWJXTTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(2-phenylethyl)-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): 2.8374794
• LogD (pH = 7.4): 2.8405423
• Log P: 2.8405814
• 摩尔折射率: 117.7581 cm^3
• 极化性: 44.09976 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5