(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 750616
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc3c(o1)ccc(c3)C)C2)O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H26N4O4S/c1-13-4-5-16-15(10-13)19-17(26-16)21-8-6-18(23)7-9-22(12-14(18)11-21)27(24,25)20(2)3/h4-5,10,14,23H,6-9,11-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: KANCZNPPTDXYMN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1,3-benzoxazol-2-yl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1,3-benzoxazol-2-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48153478
• LogD (pH = 7.4): 0.4815451
• Log P: 0.48154527
• 摩尔折射率: 102.3279 cm^3
• 极化性: 41.162144 Å^3
• 极化表面积: 90.12 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.69
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1