methyl 2-{1-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 340786
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-28-17-21(22-10-6-7-11-23(22)28)18-29-14-12-27(13-15-29)25(33)30(19-24(32)35-2)26(34)31(27)16-20-8-4-3-5-9-20/h3-11,17H,12-16,18-19H2,1-2H3
• InChIKey: FFCHOGOXWQMJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{1-benzyl-8-[(1-methylindol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl {1-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65498316
• LogD (pH = 7.4): 0.81372154
• Log P: 2.6473465
• 摩尔折射率: 132.3925 cm^3
• 极化性: 52.228054 Å^3
• 极化表面积: 75.09 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: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.75
• 极化表面积: 75.09 Å^2
• 可自由旋转的化学键: 6