1-[(4aR,8aR)-4a-hydroxy-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 680866
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c([nH]c2c1ccc(c2)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)Cc1nc2c([nH]1)cc(cc2)C)O
• InChI: InChI=1S/C20H28N4O3/c1-14-3-4-16-17(9-14)22-18(21-16)12-23-7-5-20(26)6-8-24(11-15(20)10-23)19(25)13-27-2/h3-4,9,15,26H,5-8,10-13H2,1-2H3,(H,21,22)/t15-,20-/m1/s1
• InChIKey: XXBNJOULVDPTIC-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(6-methyl-1H-benzimidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 11.692391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5878065
• LogD (pH = 7.4): -0.18372396
• Log P: -0.017004868
• 摩尔折射率: 102.8254 cm^3
• 极化性: 41.09119 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4