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

• ChemBase编号: 524329
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H31N5O2/c1-2-31-25(33)30(14-6-8-20-7-5-13-27-18-20)24(32)26(31)11-15-29(16-12-26)19-22-17-21-9-3-4-10-23(21)28-22/h3-5,7,9-10,13,17-18,28H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: UMYLRAGVAZXJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-2-ylmethyl)-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): -0.30806965
• LogD (pH = 7.4): 1.5459483
• Log P: 2.5921597
• 摩尔折射率: 128.4673 cm^3
• 极化性: 50.65709 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.41
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6