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

• ChemBase编号: 774271
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-24-19(26)23(15-14-21(2)3)18(25)20(24)10-12-22(13-11-20)16-17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
• InChIKey: LWMVNPRPUSDVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-3-[2-(dimethylamino)ethyl]-1-ethyl-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): -4.6239986
• LogD (pH = 7.4): -1.1986516
• Log P: 1.3520105
• 摩尔折射率: 103.7107 cm^3
• 极化性: 40.11971 Å^3
• 极化表面积: 47.1 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: 1.96
• LOG S: -1.29
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4