8-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 527037
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)OC)O)CC2)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-28-21-8-7-19(15-20(21)26)16-24-13-10-23(11-14-24)17-25(22(27)29-23)12-9-18-5-3-2-4-6-18/h2-8,15,26H,9-14,16-17H2,1H3
• InChIKey: PYFALDXLNINMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-hydroxy-4-methoxybenzyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化性: 43.427307 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.856105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9218273
• LogD (pH = 7.4): 2.6218286
• Log P: 3.0917757
• 摩尔折射率: 111.6789 cm^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.77