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

• ChemBase编号: 438437
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(ncc1)C)C2)O)N(C)C
• Canonical SMILES: Cc1nccc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C15H25N5O3S/c1-12-16-7-4-14(17-12)19-8-5-15(21)6-9-20(11-13(15)10-19)24(22,23)18(2)3/h4,7,13,21H,5-6,8-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: CRAFPSKLLBOFBN-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5786821
• LogD (pH = 7.4): -0.75886875
• Log P: -0.7245769
• 摩尔折射率: 92.7505 cm^3
• 极化性: 35.925526 Å^3
• 极化表面积: 89.87 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: -1.52
• LOG S: -1.8
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1