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

• ChemBase编号: 329800
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)CC(C)C
• InChI: InChI=1S/C24H35N3O3/c1-18(2)16-27-23(29)26(17-19-8-10-21(30-3)11-9-19)22(28)24(27)12-14-25(15-13-24)20-6-4-5-7-20/h8-11,18,20H,4-7,12-17H2,1-3H3
• InChIKey: JRZWIYNXZGULOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011757197
• LogD (pH = 7.4): 1.2253604
• Log P: 3.4178917
• 摩尔折射率: 117.5636 cm^3
• 极化性: 45.90675 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4