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

• ChemBase编号: 448106
• 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(CC2)C(CCc1c[nH]c2c1cccc2)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1ccccn1)C
• InChI: InChI=1S/C29H37N5O2/c1-21(2)19-34-28(36)33(20-24-8-6-7-15-30-24)27(35)29(34)13-16-32(17-14-29)22(3)11-12-23-18-31-26-10-5-4-9-25(23)26/h4-10,15,18,21-22,31H,11-14,16-17,19-20H2,1-3H3
• InChIKey: QCPPRRKAPWZPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1H-indol-3-yl)-1-methylpropyl]-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6256553
• LogD (pH = 7.4): 1.8208264
• Log P: 4.0577006
• 摩尔折射率: 141.482 cm^3
• 极化性: 56.112316 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: 3.37
• LOG S: -5.7
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7