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

• ChemBase编号: 555917
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: n1c(csc1CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O)c1ccccc1
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1scc(n1)c1ccccc1)O
• InChI: InChI=1S/C21H27N3O3S/c1-27-14-20(25)24-10-8-21(26)7-9-23(11-17(21)12-24)13-19-22-18(15-28-19)16-5-3-2-4-6-16/h2-6,15,17,26H,7-14H2,1H3/t17-,21-/m1/s1
• InChIKey: ZMRCAKDDPHGXLE-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0845978
• LogD (pH = 7.4): 0.5391713
• Log P: 0.875184
• 摩尔折射率: 108.8463 cm^3
• 极化性: 43.73703 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.66
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5