(4aR,8aR)-2-(5-ethylthiophene-3-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 644641
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cc(sc3)CC)C2)(CC1)O)C
• Canonical SMILES: CCc1scc(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N2O4S2/c1-3-14-8-12(11-23-14)15(19)17-6-4-16(20)5-7-18(24(2,21)22)10-13(16)9-17/h8,11,13,20H,3-7,9-10H2,1-2H3/t13-,16-/m1/s1
• InChIKey: FADPMYWTDXOKRP-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(5-ethylthiophene-3-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(5-ethylthiophene-3-carbonyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-ethyl-3-thienyl)carbonyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.006776429
• LogD (pH = 7.4): 0.006776502
• Log P: 0.0067765485
• 摩尔折射率: 93.7095 cm^3
• 极化性: 36.58918 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2