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

• ChemBase编号: 728813
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c2n(nc1CN1C[C@H]3[C@](CCN(C3)C(=O)COC)(CC1)O)cccn2
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nn2c(n1)nccc2)O
• InChI: InChI=1S/C17H24N6O3/c1-26-12-15(24)22-8-4-17(25)3-7-21(9-13(17)10-22)11-14-19-16-18-5-2-6-23(16)20-14/h2,5-6,13,25H,3-4,7-12H2,1H3/t13-,17-/m1/s1
• InChIKey: YTOCEQVZLOGYNV-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388567
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.738484
• LogD (pH = 7.4): -1.1482757
• Log P: -1.1319462
• 摩尔折射率: 106.6043 cm^3
• 极化性: 36.278534 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.87
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4