8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 531938
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C22H31N3O5/c1-16(12-17-4-5-18-19(13-17)30-15-29-18)14-24-8-6-22(7-9-24)20(26)23(2)21(27)25(22)10-11-28-3/h4-5,13,16H,6-12,14-15H2,1-3H3
• InChIKey: WNHVTACXKOLKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7282723
• LogD (pH = 7.4): -0.4257745
• Log P: 1.6510187
• 摩尔折射率: 111.581 cm^3
• 极化性: 43.557076 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.05
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6