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

• ChemBase编号: 763192
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1onc(c1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1onc(c1)C)O)C1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-14-10-17(25-20-14)13-21-8-6-19(24)7-9-22(12-16(19)11-21)18(23)15-4-2-3-5-15/h10,15-16,24H,2-9,11-13H2,1H3/t16-,19-/m1/s1
• InChIKey: OMFIACYKYYVNGW-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.801519
• LogD (pH = 7.4): -0.09939692
• Log P: 0.3691209
• 摩尔折射率: 95.6055 cm^3
• 极化性: 36.885338 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.1
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3