9-[(3-hydroxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 828551
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN(CC21CCCC2)Cc1cc(O)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1cccc(c1)O
• InChI: InChI=1S/C22H26N2O3/c1-27-20-9-7-18(8-10-20)24-21(26)15-23(16-22(24)11-2-3-12-22)14-17-5-4-6-19(25)13-17/h4-10,13,25H,2-3,11-12,14-16H2,1H3
• InChIKey: KQCCDERREOHLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-hydroxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-[(3-hydroxyphenyl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-(3-hydroxybenzyl)-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 9.416843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2861533
• LogD (pH = 7.4): 3.2795982
• Log P: 3.3367028
• 摩尔折射率: 104.8564 cm^3
• 极化性: 40.87861 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3