(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 574442
• 分子式: C17H31N5O3S
• 平均质量: 385.52474
• 单一同位素质量: 385.21476088
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)C(C)C)O)N(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H31N5O3S/c1-14(2)22-11-15(9-18-22)10-20-7-5-17(23)6-8-21(13-16(17)12-20)26(24,25)19(3)4/h9,11,14,16,23H,5-8,10,12-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: IOODAXOGQWXXDT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[(1-isopropylpyrazol-4-yl)methyl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.784655
• LogD (pH = 7.4): -1.263315
• Log P: -1.0281497
• 摩尔折射率: 113.3332 cm^3
• 极化性: 40.39755 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -0.9
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3