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

• ChemBase编号: 325742
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC)cccc1)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)CCCc1cccnc1
• InChI: InChI=1S/C28H38N4O3/c1-4-35-25-12-6-5-11-24(25)21-30-17-13-28(14-18-30)26(33)31(27(34)32(28)20-22(2)3)16-8-10-23-9-7-15-29-19-23/h5-7,9,11-12,15,19,22H,4,8,10,13-14,16-18,20-21H2,1-3H3
• InChIKey: UANUVJANCUFPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-ethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.851444
• LogD (pH = 7.4): 2.7144225
• Log P: 3.6600285
• 摩尔折射率: 137.7107 cm^3
• 极化性: 53.488407 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.9
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7