8-[(2-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: 315246
• 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(Cc1c([nH]c3c1cccc3)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)[nH]c2c1cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C29H37N5O2/c1-21(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)20-25-22(3)31-26-11-5-4-10-24(25)26/h4-6,8,10-11,14,18,21,31H,7,9,12-13,15-17,19-20H2,1-3H3
• InChIKey: WESHISRNTHOXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-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-[(2-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
• 别名: 1-isobutyl-8-[(2-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

• Acid pKa: 16.183605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31473786
• LogD (pH = 7.4): 1.7786614
• Log P: 3.759215
• 摩尔折射率: 142.7351 cm^3
• 极化性: 56.109253 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.47
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7