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

• ChemBase编号: 425977
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc3c(s1)cccc3)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nc2c(s1)cccc2)O)C
• InChI: InChI=1S/C17H24N4O3S2/c1-19(2)26(23,24)21-10-8-17(22)7-9-20(11-13(17)12-21)16-18-14-5-3-4-6-15(14)25-16/h3-6,13,22H,7-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: QRVXPGWKCXEXDB-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(1,3-benzothiazol-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(1,3-benzothiazol-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(1,3-benzothiazol-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-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): 0.76126456
• LogD (pH = 7.4): 0.76172435
• Log P: 0.76173025
• 摩尔折射率: 101.6923 cm^3
• 极化性: 41.1893 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: 0.12
• LOG S: -3.5
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1