(4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 672728
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-12-3-5-14(22-12)7-10-18-15-8-9-17(23(2,20)21)11-13(15)4-6-16(18)19/h3,5,13,15H,4,6-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZCNCGDNHTWBDGJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(methylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51839155
• LogD (pH = 7.4): -0.51839125
• Log P: -0.51839125
• 摩尔折射率: 87.2413 cm^3
• 极化性: 34.346054 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3