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

• ChemBase编号: 359475
• 分子式: C27H31ClN4O4
• 平均质量: 511.01244
• 单一同位素质量: 510.20338317
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC2(N(C(=O)CC2C(=O)OC)OCc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)nn(c1Cl)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H31ClN4O4/c1-18-22(25(28)30(2)29-18)16-31-12-10-27(11-13-31)23(26(34)35-3)15-24(33)32(27)36-17-19-8-9-20-6-4-5-7-21(20)14-19/h4-9,14,23H,10-13,15-17H2,1-3H3
• InChIKey: SJQLFUFETOPKBY-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76782745
• LogD (pH = 7.4): 2.3235157
• Log P: 2.5869992
• 摩尔折射率: 148.6767 cm^3
• 极化性: 54.487965 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.9
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7