3-{2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 754743
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H26N4O4/c1-2-3-7-20-13-6-8-19(10-12(13)4-5-14(20)22)16(24)11-21-15(23)9-18-17(21)25/h12-13H,2-11H2,1H3,(H,18,25)/t12-,13+/m0/s1
• InChIKey: DISBZKWWEDTYAZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.125131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2589878
• LogD (pH = 7.4): -1.2589953
• Log P: -1.2589873
• 摩尔折射率: 89.879 cm^3
• 极化性: 34.79905 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 0.05
• LOG S: -3.11
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5