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

• ChemBase编号: 666554
• 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)ncoc1C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ncoc1C)O)N1CCCC1
• InChI: InChI=1S/C18H26N4O4/c1-13-15(19-12-26-13)16(23)21-8-4-18(25)5-9-22(11-14(18)10-21)17(24)20-6-2-3-7-20/h12,14,25H,2-11H2,1H3/t14-,18-/m1/s1
• InChIKey: XRRZHVHZKKMYTC-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3122271
• LogD (pH = 7.4): -1.3122267
• Log P: -1.3122265
• 摩尔折射率: 94.9206 cm^3
• 极化性: 35.755077 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: -0.97
• LOG S: -2.32
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1