methyl 8-[(3-hydroxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 559991
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)O)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-34-27(33)25-17-26(32)30(35-19-21-9-10-22-6-2-3-7-23(22)15-21)28(25)11-13-29(14-12-28)18-20-5-4-8-24(31)16-20/h2-10,15-16,25,31H,11-14,17-19H2,1H3
• InChIKey: RXGZUTPCZMMZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.434001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0528439
• LogD (pH = 7.4): 2.7943232
• Log P: 3.2301342
• 摩尔折射率: 132.3568 cm^3
• 极化性: 52.853626 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 3.44
• LOG S: -5.02
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7