1-(3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-phenylethane-1,2-dione

• ChemBase编号: 643885
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(=O)c1ccccc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O5/c1-22(14-15-28-2)12-13-24-16-21(29-20(24)27)8-10-23(11-9-21)19(26)18(25)17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: SLLDLDROWJONGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-phenylethane-1,2-dione
• IUPAC传统名: 1-(3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-phenylethane-1,2-dione
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[oxo(phenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8300302
• LogD (pH = 7.4): -0.058136202
• Log P: 0.7278014
• 摩尔折射率: 108.2004 cm^3
• 极化性: 41.911694 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.4
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8