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

• ChemBase编号: 317331
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C1CCC1)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(C1CCC1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-4-26-22(28)25(16-18-7-5-10-20(15-18)29-3)21(27)23(26)11-13-24(14-12-23)17(2)19-8-6-9-19/h5,7,10,15,17,19H,4,6,8-9,11-14,16H2,1-3H3
• InChIKey: NGMUWPPZHPQYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-cyclobutylethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-cyclobutylethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-cyclobutylethyl)-1-ethyl-3-(3-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): -0.62679
• LogD (pH = 7.4): 0.4002698
• Log P: 2.8174157
• 摩尔折射率: 113.1166 cm^3
• 极化性: 44.066147 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: 2.93
• LOG S: -3.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4