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

• ChemBase编号: 613708
• 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)CCNS(=O)(=O)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C16H29N3O4S/c1-12(2)10-19-14-7-9-18(11-13(14)4-5-16(19)21)15(20)6-8-17-24(3,22)23/h12-14,17H,4-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: YQXQDJDIOWQXSJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.218027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.186601
• LogD (pH = 7.4): -1.1866579
• Log P: -1.1865994
• 摩尔折射率: 91.4698 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: 0.37
• LOG S: -2.14
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5