(4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 679327
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(onc1C)C)C2)O)C
• Canonical SMILES: Cc1onc(c1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C15H25N3O4S/c1-11-14(12(2)22-16-11)10-17-6-4-15(19)5-7-18(23(3,20)21)9-13(15)8-17/h13,19H,4-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: NGGYWSXXCQDAQN-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5338256
• LogD (pH = 7.4): -1.8893532
• Log P: -1.5252136
• 摩尔折射率: 87.8775 cm^3
• 极化性: 34.33817 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.63
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2