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

• ChemBase编号: 349382
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CC(C)C)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H34N4O4/c1-19(2)16-30-25(32)29(18-21-7-5-6-12-27-21)24(31)26(30)10-13-28(14-11-26)17-20-8-9-22(33-3)23(15-20)34-4/h5-9,12,15,19H,10-11,13-14,16-18H2,1-4H3
• InChIKey: PJFIHJUQCDMAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethoxybenzyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): -0.15974775
• LogD (pH = 7.4): 1.6312513
• Log P: 2.4937913
• 摩尔折射率: 129.5471 cm^3
• 极化性: 50.487713 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5