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

• ChemBase编号: 827347
• 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(Cc1c(nccc1)N)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C20H31N5O/c1-23-10-5-17(14-23)25-15-20(6-4-18(25)26)7-11-24(12-8-20)13-16-3-2-9-22-19(16)21/h2-3,9,17H,4-8,10-15H2,1H3,(H2,21,22)
• InChIKey: ITJORYQCOXPQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.149646
• LogD (pH = 7.4): -1.5673018
• Log P: 0.31389147
• 摩尔折射率: 105.2055 cm^3
• 极化性: 40.265213 Å^3
• 极化表面积: 65.7 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: 1
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3