N-{2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 407285
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNS(=O)(=O)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H27N3O4S/c1-11(2)9-18-13-6-7-17(10-12(13)4-5-14(18)19)15(20)8-16-23(3,21)22/h11-13,16H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LMJAJHUYNZNVAP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4236258
• LogD (pH = 7.4): -1.4246439
• Log P: -1.4236121
• 摩尔折射率: 86.7704 cm^3
• 极化性: 34.718975 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4