(4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 375059
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)NC)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H28N4O2S/c1-20-17-12-14(6-8-21-17)19(25)22-10-7-16-15(13-22)4-5-18(24)23(16)9-3-11-26-2/h6,8,12,15-16H,3-5,7,9-11,13H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: QJUFPTUNPAGQDV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(methylamino)isonicotinoyl]-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56516546
• LogD (pH = 7.4): 0.6530498
• Log P: 0.65430313
• 摩尔折射率: 107.4799 cm^3
• 极化性: 40.168545 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6