(4aR,8aR)-2-[4-(dimethylamino)benzoyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 670906
• 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@@](CCN(C(=O)c3ccc(N(C)C)cc3)C2)(CC1)O)C
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)16-6-4-14(5-7-16)17(22)20-10-8-18(23)9-11-21(26(3,24)25)13-15(18)12-20/h4-7,15,23H,8-13H2,1-3H3/t15-,18-/m1/s1
• InChIKey: YFHBUQUJQGWYDD-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[4-(dimethylamino)benzoyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[4-(dimethylamino)benzoyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[4-(dimethylamino)benzoyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76003814
• LogD (pH = 7.4): -0.7561015
• Log P: -0.756051
• 摩尔折射率: 101.452 cm^3
• 极化性: 39.083454 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.53
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2