1-[(4aR,8aR)-7-[(dimethyl-1,3-thiazol-5-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 782993
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(sc(nc1C)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)Cc1sc(nc1C)C)O
• InChI: InChI=1S/C17H27N3O3S/c1-12-15(24-13(2)18-12)10-19-6-4-17(22)5-7-20(9-14(17)8-19)16(21)11-23-3/h14,22H,4-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: SQEZNJFVCRQUBC-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(dimethyl-1,3-thiazol-5-yl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(dimethyl-1,3-thiazol-5-yl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-7-(methoxyacetyl)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): -3.6610105
• LogD (pH = 7.4): -1.8993268
• Log P: -0.8441838
• 摩尔折射率: 93.5714 cm^3
• 极化性: 36.360584 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -0.2
• LOG S: -2.92
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4