(4aR,8aR)-7-(3-cyano-6-methylpyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 470330
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1c(C#N)ccc(n1)C)C2)O)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H25N5O3S/c1-13-4-5-14(10-18)16(19-13)21-8-6-17(23)7-9-22(12-15(17)11-21)26(24,25)20(2)3/h4-5,15,23H,6-9,11-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: YBKDTDSNCYMSEC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(3-cyano-6-methylpyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(3-cyano-6-methylpyridin-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3-cyano-6-methylpyridin-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383664
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7033193
• LogD (pH = 7.4): -0.6985554
• Log P: -0.69849426
• 摩尔折射率: 99.618 cm^3
• 极化性: 38.640087 Å^3
• 极化表面积: 100.77 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: -0.53
• LOG S: -3.09
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1