2-[(3-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 757763
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C23H28N2O2/c1-18-5-2-6-19(13-18)16-25-11-4-9-23(22(25)27)10-12-24(17-23)15-20-7-3-8-21(26)14-20/h2-3,5-8,13-14,26H,4,9-12,15-17H2,1H3
• InChIKey: YQFCJYKIUNFYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-hydroxyphenyl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-hydroxybenzyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.675802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5285641
• LogD (pH = 7.4): 2.0362597
• Log P: 3.2481217
• 摩尔折射率: 108.8483 cm^3
• 极化性: 41.9906 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4