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

• ChemBase编号: 852335
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H24N4O4/c1-2-6-20-12-5-7-18(8-11(12)3-4-14(20)22)15(23)10-19-9-13(21)17-16(19)24/h11-12H,2-10H2,1H3,(H,17,21,24)/t11-,12+/m0/s1
• InChIKey: IFFQFCKRXHHICO-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7035891
• LogD (pH = 7.4): -1.7061485
• Log P: -1.703556
• 摩尔折射率: 85.278 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4