(4aR,8aR)-7-[2-(3-fluorophenyl)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 601589
• 分子式: C18H28FN3O3S
• 平均质量: 385.4966232
• 单一同位素质量: 385.18354099
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCc1cc(F)ccc1)O)N(C)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H28FN3O3S/c1-20(2)26(24,25)22-11-8-18(23)7-10-21(13-16(18)14-22)9-6-15-4-3-5-17(19)12-15/h3-5,12,16,23H,6-11,13-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: LGMCKSNYMHDRPR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[2-(3-fluorophenyl)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[2-(3-fluorophenyl)ethyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-[2-(3-fluorophenyl)ethyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.114082
• LogD (pH = 7.4): -0.37456387
• Log P: 0.20197034
• 摩尔折射率: 100.2338 cm^3
• 极化性: 39.57728 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.39
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3