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

• ChemBase编号: 563939
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C31H32N4O2/c36-29-31(16-19-33(20-17-31)23-27-21-26-13-7-8-14-28(26)32-27)35(18-15-24-9-3-1-4-10-24)30(37)34(29)22-25-11-5-2-6-12-25/h1-14,21,32H,15-20,22-23H2
• InChIKey: VSOXNDZRWSWNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-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): 1.9251548
• LogD (pH = 7.4): 3.6880486
• Log P: 4.7329288
• 摩尔折射率: 145.8872 cm^3
• 极化性: 57.505344 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: 4.68
• LOG S: -6.83
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 7