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

• ChemBase编号: 600282
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(F)ccc1)O)N(C)C
• Canonical SMILES: Fc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(23,24)21-9-7-17(22)6-8-20(12-15(17)13-21)11-14-4-3-5-16(18)10-14/h3-5,10,15,22H,6-9,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PLDOIFGDJJIBSG-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9787326
• LogD (pH = 7.4): -0.38621032
• Log P: -0.08669087
• 摩尔折射率: 95.4788 cm^3
• 极化性: 37.81617 Å^3
• 极化表面积: 64.09 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: -0.43
• LOG S: -1.84
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2