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

• ChemBase编号: 562891
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N2CCCC2)C3)O)noc(c1)C
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1noc(c1)C)O
• InChI: InChI=1S/C18H26N4O4/c1-13-10-15(19-26-13)16(23)21-8-4-18(25)5-9-22(12-14(18)11-21)17(24)20-6-2-3-7-20/h10,14,25H,2-9,11-12H2,1H3/t14-,18-/m1/s1
• InChIKey: BTZOPXVBUGMCKH-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.386755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88957316
• LogD (pH = 7.4): -0.8895726
• Log P: -0.88957256
• 摩尔折射率: 95.6532 cm^3
• 极化性: 35.757935 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.29
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1