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

• ChemBase编号: 561846
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-19(2,3)15-22-12-10-20(11-13-22)17(24)23(18(25)21(20)4)14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
• InChIKey: KSJZCITWCPYRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(2,2-dimethylpropyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(2,2-dimethylpropyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2,2-dimethylpropyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.1
• 极化表面积: 43.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77135444
• LogD (pH = 7.4): 0.5563739
• Log P: 2.5988622
• 摩尔折射率: 99.0853 cm^3
• 极化性: 38.592617 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4