1-[(4aR,8aR)-4a-hydroxy-7-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 431535
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nncn1C(C)C)O
• InChI: InChI=1S/C17H29N5O3/c1-13(2)22-12-18-19-15(22)10-20-6-4-17(24)5-7-21(9-14(17)8-20)16(23)11-25-3/h12-14,24H,4-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: AHQKZJCIISQLQF-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0783236
• LogD (pH = 7.4): -1.9699264
• Log P: -1.898547
• 摩尔折射率: 96.1088 cm^3
• 极化性: 36.44488 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.4
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5