methyl 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 422721
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c(n(nc1C)CC)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)nn(c1C)CC)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H36N4O4/c1-5-32-21(3)25(20(2)30-32)18-31-14-12-29(13-15-31)26(28(35)36-4)17-27(34)33(29)37-19-22-10-11-23-8-6-7-9-24(23)16-22/h6-11,16,26H,5,12-15,17-19H2,1-4H3
• InChIKey: LRUQGSJKTFCXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1-ethyl-3,5-dimethyl-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-3,5-dimethylpyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.93

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20838757
• LogD (pH = 7.4): 1.9827571
• Log P: 2.8243132
• 摩尔折射率: 153.7691 cm^3
• 极化性: 56.18187 Å^3
• 极化表面积: 76.9 Å^2