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

• ChemBase编号: 658528
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H35N5O2/c1-21(2)19-33-27(35)32(14-6-8-22-7-5-13-29-18-22)26(34)28(33)11-15-31(16-12-28)20-24-17-23-9-3-4-10-25(23)30-24/h3-5,7,9-10,13,17-18,21,30H,6,8,11-12,14-16,19-20H2,1-2H3
• InChIKey: JRJNXWRDBIVBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5794258
• LogD (pH = 7.4): 2.4334438
• Log P: 3.479655
• 摩尔折射率: 137.4629 cm^3
• 极化性: 54.345676 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: 3.25
• LOG S: -5.92
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7