(4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 578512
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(Cc1nonc1C)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nonc1C)O)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-16(20-25-19-13)12-21-8-6-18(24)7-9-22(11-15(18)10-21)17(23)14-4-2-3-5-14/h14-15,24H,2-12H2,1H3/t15-,18-/m1/s1
• InChIKey: OMYHNZBSRMMFDM-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.59453
• LogD (pH = 7.4): -0.3491423
• Log P: -0.24510846
• 摩尔折射率: 94.1344 cm^3
• 极化性: 36.044422 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.13
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3