(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 688995
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H25N5OS/c1-25-10-2-8-23-15-6-9-22(11-13(15)3-4-16(23)24)18-14-5-7-19-17(14)20-12-21-18/h5,7,12-13,15H,2-4,6,8-11H2,1H3,(H,19,20,21)/t13-,15+/m0/s1
• InChIKey: BDBVLVUJLUKJIV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.562753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2521467
• LogD (pH = 7.4): 1.557481
• Log P: 1.7519625
• 摩尔折射率: 102.7032 cm^3
• 极化性: 39.13091 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5