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

• ChemBase编号: 432951
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCNC(=O)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCNC(=O)C
• InChI: InChI=1S/C17H29N3O3S/c1-13(21)18-8-6-16(22)19-10-7-15-14(12-19)4-5-17(23)20(15)9-3-11-24-2/h14-15H,3-12H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: PXBDWHFOYPTCKV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-3-oxopropyl}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.713832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91770566
• LogD (pH = 7.4): -0.91770506
• Log P: -0.91770506
• 摩尔折射率: 95.9619 cm^3
• 极化性: 37.30423 Å^3
• 极化表面积: 69.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 69.72 Å^2