8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 734822
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(OC(=O)N(C2)CCN(CC(C)C)C)CC1
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)Cc1cnn(c1C)C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)13-22(4)10-11-25-15-20(27-19(25)26)6-8-24(9-7-20)14-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3
• InChIKey: QBFFTYGZNYMVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4119964
• LogD (pH = 7.4): -1.1765196
• Log P: 1.4302471
• 摩尔折射率: 119.6836 cm^3
• 极化性: 41.779636 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.63
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7