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

• ChemBase编号: 394619
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O5/c1-31-12-11-28-23(30)27(16-19-3-2-8-25-14-19)22(29)24(28)6-9-26(10-7-24)15-18-4-5-20-21(13-18)33-17-32-20/h2-5,8,13-14H,6-7,9-12,15-17H2,1H3
• InChIKey: QSHVFYMRDHHXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-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): -1.6132418
• LogD (pH = 7.4): 0.23114713
• Log P: 1.0596167
• 摩尔折射率: 120.2091 cm^3
• 极化性: 46.798027 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.48
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6