3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 330905
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(nccc3)ccc1)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1cccn2)CC(C)C
• InChI: InChI=1S/C29H34N4O3/c1-21(2)18-33-28(35)32(19-22-9-11-24(36-3)12-10-22)27(34)29(33)13-16-31(17-14-29)20-23-6-4-8-26-25(23)7-5-15-30-26/h4-12,15,21H,13-14,16-20H2,1-3H3
• InChIKey: YRLBSBWTUVYOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-(5-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69009095
• LogD (pH = 7.4): 2.2275448
• Log P: 3.9453177
• 摩尔折射率: 139.6843 cm^3
• 极化性: 55.486343 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.4
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5