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

• ChemBase编号: 506228
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)21-11-9-19(10-12-21)17(23)22(18(24)20(19)3)13-15-5-7-16(25-4)8-6-15/h5-8,14H,9-13H2,1-4H3
• InChIKey: LOPJYZOJUAYYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-3-(4-methoxybenzyl)-1-methyl-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): -1.701316
• LogD (pH = 7.4): -0.21879669
• Log P: 1.5922698
• 摩尔折射率: 96.5736 cm^3
• 极化性: 37.43287 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2