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

• ChemBase编号: 816726
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H25N3O5S/c1-23(21,22)15-9-14(20)16-7-5-12-11(10-16)3-4-13(19)17(12)6-2-8-18/h11-12,15,18H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: LFPOQFBSIWDIMS-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2980711
• LogD (pH = 7.4): -3.2990894
• Log P: -3.2980576
• 摩尔折射率: 84.1839 cm^3
• 极化性: 33.567356 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.66
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5