methyl 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 607602
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cn(nc1C)CC)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-4-31-18-24(20(2)29-31)17-30-13-11-28(12-14-30)25(27(34)35-3)16-26(33)32(28)36-19-21-9-10-22-7-5-6-8-23(22)15-21/h5-10,15,18,25H,4,11-14,16-17,19H2,1-3H3
• InChIKey: FSYNKPVRGWMKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22993985
• LogD (pH = 7.4): 1.9842234
• Log P: 2.6247518
• 摩尔折射率: 148.6194 cm^3
• 极化性: 54.418728 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.44
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8