2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 508389
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-17-20(19-7-3-2-4-8-19)16-23(24)10-12-25(13-11-23)22(27)15-18-6-5-9-21(26)14-18/h2-9,14,20,26H,10-13,15-17H2,1H3
• InChIKey: USANKLKCAUFAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 3-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.269157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.623879
• LogD (pH = 7.4): 0.49679568
• Log P: 1.9790587
• 摩尔折射率: 108.4104 cm^3
• 极化性: 41.99353 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3