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

• ChemBase编号: 624394
• 分子式: C17H25N5O4S
• 平均质量: 395.4765
• 单一同位素质量: 395.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c3c(non3)ccc1)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1non2)O)C
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(24,25)22-9-7-17(23)6-8-21(11-14(17)12-22)10-13-4-3-5-15-16(13)19-26-18-15/h3-5,14,23H,6-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: UBQPKJXHLZDICI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1971796
• LogD (pH = 7.4): -1.4572917
• Log P: -0.8793701
• 摩尔折射率: 101.3392 cm^3
• 极化性: 40.78907 Å^3
• 极化表面积: 103.01 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: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.52
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2