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

• ChemBase编号: 745951
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3c(c(cc(n3)C)C)C#N)C2)(CC1)O)N(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C18H27N5O3S/c1-13-9-14(2)20-17(16(13)10-19)22-7-5-18(24)6-8-23(12-15(18)11-22)27(25,26)21(3)4/h9,15,24H,5-8,11-12H2,1-4H3/t15-,18-/m1/s1
• InChIKey: NJJOKNYQSFGYHS-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(3-cyano-4,6-dimethylpyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(3-cyano-4,6-dimethylpyridin-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3-cyano-4,6-dimethylpyridin-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): -0.23068774
• LogD (pH = 7.4): -0.18567872
• Log P: -0.18507287
• 摩尔折射率: 104.6592 cm^3
• 极化性: 40.397915 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: -0.07
• LOG S: -3.58
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1