1-ethyl-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 314760
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1cnc(nc1)NCC)CC2)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)C(=O)NC(=O)N2CC
• InChI: InChI=1S/C16H22N6O3/c1-3-17-14-18-9-11(10-19-14)12(23)21-7-5-16(6-8-21)13(24)20-15(25)22(16)4-2/h9-10H,3-8H2,1-2H3,(H,17,18,19)(H,20,24,25)
• InChIKey: VRTSOBQNALUWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.94894475
• LogD (pH = 7.4): -0.9492329
• Log P: -0.94885266
• 摩尔折射率: 92.6767 cm^3
• 极化性: 33.85144 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.12
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4