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

• ChemBase编号: 411341
• 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(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCCc1ccncc1)C
• InChI: InChI=1S/C29H37N5O2/c1-22(2)11-17-34-28(36)33(16-5-6-23-9-14-30-15-10-23)27(35)29(34)12-18-32(19-13-29)21-25-20-24-7-3-4-8-26(24)31-25/h3-4,7-10,14-15,20,22,31H,5-6,11-13,16-19,21H2,1-2H3
• InChIKey: NEUDSXPVOSAQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(4-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): 0.9217957
• LogD (pH = 7.4): 2.7996464
• Log P: 3.8462698
• 摩尔折射率: 142.1409 cm^3
• 极化性: 56.19007 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.49
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 8