1-[(4aR,8aR)-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 568034
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(nc(nn1C)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)Cc1nc(nn1C)C)O
• InChI: InChI=1S/C16H27N5O3/c1-12-17-14(19(2)18-12)10-20-6-4-16(23)5-7-21(9-13(16)8-20)15(22)11-24-3/h13,23H,4-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: CQDDGACVRRZDRL-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -2.6989117
• LogD (pH = 7.4): -1.6945252
• Log P: -1.6408206
• 摩尔折射率: 101.5756 cm^3
• 极化性: 34.528492 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.77
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4