3-{2-[(4aS,8aS)-7-ethyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 671993
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C[C@H]2[C@@](CC1)(CCN(C2)CC)O
• Canonical SMILES: CCN1CC[C@]2([C@@H](C1)CN(CC2)C(=O)CN1C(=O)NC(C1=O)(C)C)O
• InChI: InChI=1S/C17H28N4O4/c1-4-19-7-5-17(25)6-8-20(10-12(17)9-19)13(22)11-21-14(23)16(2,3)18-15(21)24/h12,25H,4-11H2,1-3H3,(H,18,24)/t12-,17-/m0/s1
• InChIKey: GBCFHKXDDULWCC-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-7-ethyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(4aS,8aS)-7-ethyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(4aS*,8aS*)-7-ethyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.459433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.685144
• LogD (pH = 7.4): -3.0048585
• Log P: -1.6070797
• 摩尔折射率: 91.8202 cm^3
• 极化性: 35.709564 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.55
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3