8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 544714
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-26-23(30)28(10-7-17-5-3-2-4-6-17)22(29)24(26)8-11-27(12-9-24)15-18-13-20-21(14-19(18)25)32-16-31-20/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: SNWNKYIINCMJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2071886
• LogD (pH = 7.4): 2.8521333
• Log P: 3.2169704
• 摩尔折射率: 120.8823 cm^3
• 极化性: 47.024 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.96
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5