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

• ChemBase编号: 836443
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(nn(c1)CC)C)CN1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-5-23-13-17(16(4)20-23)12-21-10-7-19(8-11-21)14-22(18(24)25-19)9-6-15(2)3/h13,15H,5-12,14H2,1-4H3
• InChIKey: NSXLTRIIKIMARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-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): -0.3943653
• LogD (pH = 7.4): 1.3691996
• Log P: 2.0668342
• 摩尔折射率: 110.5329 cm^3
• 极化性: 38.41024 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