8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 864219
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O6/c1-33-15-14-30-26(32)29(11-8-20-6-4-3-5-7-20)25(31)27(30)9-12-28(13-10-27)18-21-16-22(34-2)24-23(17-21)35-19-36-24/h3-7,16-17H,8-15,18-19H2,1-2H3
• InChIKey: CUGORIFLBVGHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.0026216363
• LogD (pH = 7.4): 1.754055
• Log P: 2.4082792
• 摩尔折射率: 133.5842 cm^3
• 极化性: 52.049667 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.71
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 7