(4aR,8aR)-2-methanesulfonyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 590390
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(c2n[nH]cc2)cc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H24N4O3S2/c1-26(23,24)21-9-6-17(22)5-8-20(10-13(17)11-21)12-14-2-3-16(25-14)15-4-7-18-19-15/h2-4,7,13,22H,5-6,8-12H2,1H3,(H,18,19)/t13-,17-/m1/s1
• InChIKey: VVDTUNCWVHZRSV-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.082233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4475152
• LogD (pH = 7.4): -0.68261063
• Log P: 0.026156602
• 摩尔折射率: 101.8199 cm^3
• 极化性: 41.19208 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.62
• LOG S: -1.61
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3