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

• ChemBase编号: 854723
• 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)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-28-19-22(23-10-6-7-11-24(23)28)20-29-14-12-27(13-15-29)25(32)30(16-17-34-2)26(33)31(27)18-21-8-4-3-5-9-21/h3-11,19H,12-18,20H2,1-2H3
• InChIKey: OWPZQFHSLKMZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-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): -0.32583606
• LogD (pH = 7.4): 1.1428685
• Log P: 2.9764938
• 摩尔折射率: 132.5823 cm^3
• 极化性: 52.16355 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.49
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6