3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 497811
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C1CCCOC1
• InChI: InChI=1S/C23H35N3O3/c1-24(12-9-20-6-3-2-4-7-20)15-16-26-19-23(29-22(26)27)10-13-25(14-11-23)21-8-5-17-28-18-21/h2-4,6-7,21H,5,8-19H2,1H3
• InChIKey: CFGINOSGGXPPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5636876
• LogD (pH = 7.4): -0.08173322
• Log P: 2.2657728
• 摩尔折射率: 114.896 cm^3
• 极化性: 45.017586 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.63
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7