8-[(3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 331634
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)OC)OC)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(CC(C)C)C(=O)N(C3=O)CCCc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C28H38N4O4/c1-21(2)19-32-27(34)31(12-6-8-22-7-5-11-29-18-22)26(33)28(32)9-13-30(14-10-28)20-23-15-24(35-3)17-25(16-23)36-4/h5,7,11,15-18,21H,6,8-10,12-14,19-20H2,1-4H3
• InChIKey: UORHHQBMQXTCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-dimethoxybenzyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41542602
• LogD (pH = 7.4): 2.2806852
• Log P: 3.1455493
• 摩尔折射率: 139.4253 cm^3
• 极化性: 54.167057 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.13
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7