8-[(2,6-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 324068
• 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(Cc1c(OC)cccc1OC)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)Cc1ccccn1)OC
• InChI: InChI=1S/C26H34N4O4/c1-19(2)16-30-25(32)29(17-20-8-5-6-13-27-20)24(31)26(30)11-14-28(15-12-26)18-21-22(33-3)9-7-10-23(21)34-4/h5-10,13,19H,11-12,14-18H2,1-4H3
• InChIKey: QVICFTKCDGTRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,6-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,6-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): 0.08651852
• LogD (pH = 7.4): 1.8567995
• Log P: 2.4937913
• 摩尔折射率: 129.5471 cm^3
• 极化性: 50.486664 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: 2.56
• LOG S: -3.46
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5