2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide

• ChemBase编号: 519037
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)N(c1ccccc1)C)O)C
• Canonical SMILES: O=C(N(c1ccccc1)C)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H27N3O4S/c1-19(16-6-4-3-5-7-16)17(22)14-20-10-8-18(23)9-11-21(26(2,24)25)13-15(18)12-20/h3-7,15,23H,8-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: KUGJRPLRVTWCJU-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
• 别名: 2-[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]-N-methyl-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.385039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2508118
• LogD (pH = 7.4): -1.2256974
• Log P: -1.1688124
• 摩尔折射率: 99.5595 cm^3
• 极化性: 39.65819 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.59
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3