(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 746329
• 分子式: C13H22N4O3S2
• 平均质量: 346.46878
• 单一同位素质量: 346.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nccs1)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nccs1)O)C
• InChI: InChI=1S/C13H22N4O3S2/c1-15(2)22(19,20)17-7-4-13(18)3-6-16(9-11(13)10-17)12-14-5-8-21-12/h5,8,11,18H,3-4,6-7,9-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: GGBUEWFUKFJNQS-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-yl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(1,3-thiazol-2-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7214917
• LogD (pH = 7.4): -0.71972555
• Log P: -0.71970296
• 摩尔折射率: 85.83 cm^3
• 极化性: 33.771122 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.72
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1