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

• ChemBase编号: 727235
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(C)C)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)9-12-29-24(31)28(16-19(3)4)23(30)25(29)10-13-27(14-11-25)17-21-15-20-7-5-6-8-22(20)26-21/h5-8,15,18-19,26H,9-14,16-17H2,1-4H3
• InChIKey: VPOXCAOFLPYYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-3-isobutyl-1-(3-methylbutyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0427685
• LogD (pH = 7.4): 2.8056622
• Log P: 3.8505425
• 摩尔折射率: 124.0734 cm^3
• 极化性: 49.33457 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.39
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5