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

• ChemBase编号: 376098
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-6-18(4)24-13-11-23(12-14-24)21(27)25(22(28)26(23)15-17(2)3)16-19-7-9-20(29-5)10-8-19/h7-10,17-18H,6,11-16H2,1-5H3
• InChIKey: NEOSMEJXGNHRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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): -0.010743059
• LogD (pH = 7.4): 1.3179935
• Log P: 3.3590953
• 摩尔折射率: 114.8418 cm^3
• 极化性: 44.793274 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4