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

• ChemBase编号: 857966
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-24-22(28)26(17-18-6-4-3-5-7-18)21(27)23(24)12-14-25(15-13-23)16-19-8-10-20(29-2)11-9-19/h3-11H,12-17H2,1-2H3
• InChIKey: PCFHZWQKUUEVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(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): -0.34198764
• LogD (pH = 7.4): 1.4071255
• Log P: 2.54336
• 摩尔折射率: 112.0188 cm^3
• 极化性: 43.335457 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4