[(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 712728
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)Cc1sc(cc1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1ccc(s1)C)Cc1cocc1
• InChI: InChI=1S/C20H28N2O2S/c1-16-3-4-18(25-16)12-21-9-5-19-20(14-21,15-23)7-2-8-22(19)11-17-6-10-24-13-17/h3-4,6,10,13,19,23H,2,5,7-9,11-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: KNKWGPHEPRKYMH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-(3-furylmethyl)-6-[(5-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0235815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.393858
• LogD (pH = 7.4): 1.4754156
• Log P: 3.0268493
• 摩尔折射率: 102.5274 cm^3
• 极化性: 39.66524 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.08
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5