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

• ChemBase编号: 842257
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(cnc1C)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2nc(C)cnc2C)CCC1=O
• InChI: InChI=1S/C20H31N5O/c1-15-12-21-16(2)19(22-15)24-10-7-20(8-11-24)6-4-18(26)25(14-20)17-5-9-23(3)13-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: ACWRZMMBNWIZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,6-dimethylpyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,6-dimethylpyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,6-dimethyl-2-pyrazinyl)-2-(1-methyl-3-pyrrolidinyl)-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): -2.2819953
• LogD (pH = 7.4): -0.50727475
• Log P: 0.35453242
• 摩尔折射率: 103.4171 cm^3
• 极化性: 39.53747 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2