8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 860993
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(n(nc1)CC)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnn(c1C)CC)C
• InChI: InChI=1S/C19H32N4O2/c1-5-7-15(3)22-14-19(25-18(22)24)8-10-21(11-9-19)13-17-12-20-23(6-2)16(17)4/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: FTGNCEXDRVMVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22492896
• LogD (pH = 7.4): 1.541668
• Log P: 2.2645814
• 摩尔折射率: 110.9613 cm^3
• 极化性: 38.411686 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6