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

• ChemBase编号: 644057
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C27H32N4O3/c1-28-18-21(23-6-4-5-7-24(23)28)19-30-16-13-27(14-17-30)25(32)29(2)26(33)31(27)15-12-20-8-10-22(34-3)11-9-20/h4-11,18H,12-17,19H2,1-3H3
• InChIKey: BLLFTKRXGDNERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14222631
• LogD (pH = 7.4): 1.3354815
• Log P: 3.1544592
• 摩尔折射率: 132.757 cm^3
• 极化性: 52.148396 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.96
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5