9-[6-(dimethylamino)pyrazin-2-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737189
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(N(C)C)cnc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2cncc(n2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H32N6O/c1-23(2)17-12-21-13-18(22-17)25-10-7-20(8-11-25)6-4-19(27)26(15-20)16-5-9-24(3)14-16/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: VIXCWRWPZDMEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-(dimethylamino)pyrazin-2-yl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.844742
• LogD (pH = 7.4): -0.067545384
• Log P: 0.79429346
• 摩尔折射率: 108.9762 cm^3
• 极化性: 40.83323 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3