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

• ChemBase编号: 642911
• 分子式: C25H28ClN3O5
• 平均质量: 485.95992
• 单一同位素质量: 485.17174869
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C25H28ClN3O5/c1-27-23(30)25(29(24(27)31)10-7-17-3-5-19(32-2)6-4-17)8-11-28(12-9-25)15-18-13-21-22(14-20(18)26)34-16-33-21/h3-6,13-14H,7-12,15-16H2,1-2H3
• InChIKey: FIKWVRKTBHBXJZ-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-[2-(4-methoxyphenyl)ethyl]-3-methyl-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-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-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): 1.0567013
• LogD (pH = 7.4): 2.6987026
• Log P: 3.0592992
• 摩尔折射率: 127.3455 cm^3
• 极化性: 49.561348 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.24
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5