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

• ChemBase编号: 603580
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(C#N)ccc1)C2)O)N(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-9-7-16(22)6-8-20(11-13(16)12-21)15-5-3-4-14(10-17)18-15/h3-5,13,22H,6-9,11-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: WJCBGHOQPZCQHS-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(6-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(6-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(6-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-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): -0.4443203
• LogD (pH = 7.4): -0.444018
• Log P: -0.4440141
• 摩尔折射率: 94.6545 cm^3
• 极化性: 36.88608 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: -1.17
• LOG S: -2.44
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1