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

• ChemBase编号: 383650
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-26-22(29)24(28(23(26)30)16-18-7-3-2-4-8-18)11-13-27(14-12-24)17-19-15-25-21-10-6-5-9-20(19)21/h2-10,15,25H,11-14,16-17H2,1H3
• InChIKey: ITJVGVLMTBTJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(1H-indol-3-ylmethyl)-3-methyl-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): -0.47955397
• LogD (pH = 7.4): 1.0239403
• Log P: 2.7997932
• 摩尔折射率: 116.6421 cm^3
• 极化性: 46.03658 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.39
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4