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

• ChemBase编号: 717457
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C28H34N4O3/c1-20(8-11-22-18-29-25-7-5-4-6-24(22)25)31-16-14-28(15-17-31)26(33)32(27(34)30(28)2)19-21-9-12-23(35-3)13-10-21/h4-7,9-10,12-13,18,20,29H,8,11,14-17,19H2,1-3H3
• InChIKey: BWEZEQHKSUMNAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3695966
• LogD (pH = 7.4): 1.5153958
• Log P: 3.7919269
• 摩尔折射率: 136.8801 cm^3
• 极化性: 53.996044 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.45
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6