N-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 716992
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNS(=O)(=O)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H29N3O4S/c1-12(2)6-9-19-14-7-8-18(11-13(14)4-5-15(19)20)16(21)10-17-24(3,22)23/h12-14,17H,4-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: LNKGQRHRRNFTGK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(4aS,8aR)-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(4aS*,8aR*)-1-(3-methylbutyl)-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): -1.0570107
• LogD (pH = 7.4): -1.0580289
• Log P: -1.0569972
• 摩尔折射率: 91.4484 cm^3
• 极化性: 36.548008 Å^3
• 极化表面积: 86.79 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: 0.74
• LOG S: -2.45
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5