3-methyl-8-{[4-(2-phenylethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 775100
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(cc1)OCCc1ccccc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24-18-23(28-22(24)26)12-14-25(15-13-23)17-20-7-9-21(10-8-20)27-16-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3
• InChIKey: DUTITPYKBRRDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(2-phenylethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[4-(2-phenylethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-(2-phenylethoxy)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71849793
• LogD (pH = 7.4): 2.4920752
• Log P: 3.395341
• 摩尔折射率: 109.698 cm^3
• 极化性: 42.745724 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6