methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 375290
• 分子式: C30H32N2O5
• 平均质量: 500.58548
• 单一同位素质量: 500.23112213
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)Cc1cc2c(OCC2)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)CCO2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H32N2O5/c1-35-29(34)26-18-28(33)32(37-20-22-6-8-23-4-2-3-5-24(23)17-22)30(26)11-13-31(14-12-30)19-21-7-9-27-25(16-21)10-15-36-27/h2-9,16-17,26H,10-15,18-20H2,1H3
• InChIKey: NDJXHZQDRYSVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• 极化性: 55.801414 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 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): 0.94478726
• LogD (pH = 7.4): 2.7188969
• Log P: 3.5909307
• 摩尔折射率: 140.1487 cm^3

Provided by Chembridge

• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -6.35