8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 591916
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CCCc1cccnc1)C
• InChI: InChI=1S/C29H37N5O2/c1-22(2)19-34-28(36)33(15-7-9-23-8-6-14-30-18-23)27(35)29(34)12-16-32(17-13-29)21-24-20-31(3)26-11-5-4-10-25(24)26/h4-6,8,10-11,14,18,20,22H,7,9,12-13,15-17,19,21H2,1-3H3
• InChIKey: OCZMUXAWUDRLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-[3-(3-pyridinyl)propyl]-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): 0.39418918
• LogD (pH = 7.4): 1.9630213
• Log P: 3.78333
• 摩尔折射率: 142.4821 cm^3
• 极化性: 56.107716 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 3.72
• LOG S: -5.83
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7