2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile

• ChemBase编号: 457514
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3nccc(C#N)c3)C2)(CC1)O)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C15H20N4O3S/c1-23(21,22)19-7-4-15(20)3-6-18(10-13(15)11-19)14-8-12(9-16)2-5-17-14/h2,5,8,13,20H,3-4,6-7,10-11H2,1H3/t13-,15-/m1/s1
• InChIKey: DTMCFQPIDIGBHO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
• 别名: 2-[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.3838005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8213533
• LogD (pH = 7.4): -0.8211646
• Log P: -0.82116216
• 摩尔折射率: 86.4584 cm^3
• 极化性: 33.5203 Å^3
• 极化表面积: 97.53 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: -0.01
• LOG S: -3.22
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 1