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

• ChemBase编号: 664434
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-29-17-21(22-9-5-6-10-23(22)29)18-30-15-12-27(13-16-30)25(34)31(19-24(28)33)26(35)32(27)14-11-20-7-3-2-4-8-20/h2-10,17H,11-16,18-19H2,1H3,(H2,28,33)
• InChIKey: WRKBPFPPLPERIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.747163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3135142
• LogD (pH = 7.4): 0.16419391
• Log P: 1.9831711
• 摩尔折射率: 134.2006 cm^3
• 极化性: 52.675415 Å^3
• 极化表面积: 91.88 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: 1
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 7