8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 665520
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H36N2O3/c1-23(2)14-20(7-12-29-23)16-25-10-8-24(9-11-25)15-22(27)26(18-24)17-19-5-4-6-21(13-19)28-3/h4-6,13,20H,7-12,14-18H2,1-3H3
• InChIKey: LQRBKGHHLAKVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,2-dimethyloxan-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1509192
• LogD (pH = 7.4): -0.30630982
• Log P: 2.3158846
• 摩尔折射率: 115.9755 cm^3
• 极化性: 45.390076 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5