1-[(4aR,8aR)-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 707813
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(nc1)SCC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)SCC)O
• InChI: InChI=1S/C18H28N4O3S/c1-3-26-17-19-8-14(9-20-17)10-21-6-4-18(24)5-7-22(12-15(18)11-21)16(23)13-25-2/h8-9,15,24H,3-7,10-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: MYDUJBJUQQBBMJ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-{[2-(ethylthio)pyrimidin-5-yl]methyl}-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9167236
• LogD (pH = 7.4): -0.45073026
• Log P: -0.2533281
• 摩尔折射率: 103.7137 cm^3
• 极化性: 40.010662 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6