methyl 8-[(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: 419923
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cn(nc1C)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H32N4O4/c1-19-23(16-29(2)28-19)17-30-12-10-27(11-13-30)24(26(33)34-3)15-25(32)31(27)35-18-20-8-9-21-6-4-5-7-22(21)14-20/h4-9,14,16,24H,10-13,15,17-18H2,1-3H3
• InChIKey: KHJKJIRCNMMIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(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-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(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): -0.15127617
• LogD (pH = 7.4): 1.6067574
• Log P: 2.2679439
• 摩尔折射率: 143.8708 cm^3
• 极化性: 52.5769 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.88
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7