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

• ChemBase编号: 355776
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-29-18-22(23-10-6-7-11-24(23)29)19-30-16-13-28(14-17-30)26(34)31(20-25(33)36-2)27(35)32(28)15-12-21-8-4-3-5-9-21/h3-11,18H,12-17,19-20H2,1-2H3
• InChIKey: CCXDYWIWROHUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(1-methylindol-3-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(1-methyl-1H-indol-3-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-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): -0.36067757
• LogD (pH = 7.4): 1.1170305
• Log P: 2.9360077
• 摩尔折射率: 137.1475 cm^3
• 极化性: 54.07224 Å^3
• 极化表面积: 75.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.36
• 极化表面积: 75.09 Å^2
• 可自由旋转的化学键: 7