9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 609985
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nc[nH]1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2[nH]cnc2C)CCC1=O
• InChI: InChI=1S/C19H31N5O/c1-15-17(21-14-20-15)12-23-9-6-19(7-10-23)5-3-18(25)24(13-19)16-4-8-22(2)11-16/h14,16H,3-13H2,1-2H3,(H,20,21)
• InChIKey: GARXECAQSUSXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.055682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.733876
• LogD (pH = 7.4): -2.0810134
• Log P: -0.30106643
• 摩尔折射率: 99.7723 cm^3
• 极化性: 38.60423 Å^3
• 极化表面积: 55.47 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: 0.24
• LOG S: -3.23
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3