methyl 2-{8-[(2-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: 413119
• 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(Cc1c([nH]c3c1cccc3)C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-20-23(22-10-6-7-11-24(22)29-20)18-30-16-13-28(14-17-30)26(34)31(19-25(33)36-2)27(35)32(28)15-12-21-8-4-3-5-9-21/h3-11,29H,12-19H2,1-2H3
• InChIKey: ODNCUNYYWRZQGF-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 16.183605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4401289
• LogD (pH = 7.4): 0.93267053
• Log P: 2.9118931
• 摩尔折射率: 137.4005 cm^3
• 极化性: 54.073753 Å^3
• 极化表面积: 85.95 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.6
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7