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

• ChemBase编号: 528602
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-21-8-3-6-19(14-21)16-25-11-4-9-23(22(25)27)10-12-24(17-23)15-18-5-2-7-20(26)13-18/h2-3,5-8,13-14,26H,4,9-12,15-17H2,1H3
• InChIKey: FZNRZFOUDBFPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.18
• 极化表面积: 53.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.670914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13814382
• LogD (pH = 7.4): 1.3754171
• Log P: 2.58351
• 摩尔折射率: 110.2703 cm^3
• 极化性: 42.732002 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5