(4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 571399
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(cnn1)C)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nncn1C)O)C1CCC1
• InChI: InChI=1S/C17H27N5O2/c1-20-12-18-19-15(20)11-21-7-5-17(24)6-8-22(10-14(17)9-21)16(23)13-3-2-4-13/h12-14,24H,2-11H2,1H3/t14-,17-/m1/s1
• InChIKey: WTASOMQDZWWFLP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(4-methyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3361115
• LogD (pH = 7.4): -1.327779
• Log P: -1.2734436
• 摩尔折射率: 92.4882 cm^3
• 极化性: 35.004974 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.58
• LOG S: -2.45
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3