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

• ChemBase编号: 866016
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H34N4O4/c1-35-17-5-14-32-27(34)31(19-21-8-10-24(36-2)11-9-21)26(33)28(32)12-15-30(16-13-28)20-23-18-22-6-3-4-7-25(22)29-23/h3-4,6-11,18,29H,5,12-17,19-20H2,1-2H3
• InChIKey: YMIZCXUZFFWBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23266663
• LogD (pH = 7.4): 1.5302272
• Log P: 2.5751073
• 摩尔折射率: 138.8917 cm^3
• 极化性: 54.754772 Å^3

Provided by Chembridge

• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.69