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

• ChemBase编号: 490712
• 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)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)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)21-24-20-31-26-8-4-3-7-25(24)26/h3-4,7-10,14-15,20,22,31H,5-6,11-13,16-19,21H2,1-2H3
• InChIKey: AVKMTGBCGYZUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-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-3-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-3-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: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5364856
• LogD (pH = 7.4): 2.1636188
• Log P: 3.9262688
• 摩尔折射率: 142.2634 cm^3
• 极化性: 56.189896 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: -6.22
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 8