(4aR,8aR)-2-(dimethyl-1,3-oxazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 395719
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N2CCCC2)C3)O)c(nc(o1)C)C
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1oc(nc1C)C)O
• InChI: InChI=1S/C19H28N4O4/c1-13-16(27-14(2)20-13)17(24)22-9-5-19(26)6-10-23(12-15(19)11-22)18(25)21-7-3-4-8-21/h15,26H,3-12H2,1-2H3/t15-,19-/m1/s1
• InChIKey: QSZVPMSAWAGCBG-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(dimethyl-1,3-oxazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(dimethyl-1,3-oxazole-5-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7232037
• LogD (pH = 7.4): -1.7232022
• Log P: -1.7232022
• 摩尔折射率: 99.0526 cm^3
• 极化性: 37.508728 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1