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

• ChemBase编号: 367830
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCc1ccccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C26H33N3O3/c1-20(2)29-24(30)26(28(25(29)31)15-12-21-8-5-4-6-9-21)13-16-27(17-14-26)19-22-10-7-11-23(18-22)32-3/h4-11,18,20H,12-17,19H2,1-3H3
• InChIKey: OKRCHTHPXKLRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(3-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(3-methoxybenzyl)-1-(2-phenylethyl)-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): 0.74975103
• LogD (pH = 7.4): 2.504883
• Log P: 3.6054041
• 摩尔折射率: 125.9412 cm^3
• 极化性: 48.86395 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: 3.68
• LOG S: -4.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5