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

• ChemBase编号: 418268
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O2/c1-20(2)17-30-25(32)27(31(26(30)33)18-21-8-4-3-5-9-21)12-14-29(15-13-27)19-22-16-28-24-11-7-6-10-23(22)24/h3-11,16,20,28H,12-15,17-19H2,1-2H3
• InChIKey: IZNINBJPKCOAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-isobutyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7647493
• LogD (pH = 7.4): 2.2682438
• Log P: 4.0440965
• 摩尔折射率: 130.3863 cm^3
• 极化性: 51.571697 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.19
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5