(4aR,8aR)-2-cyclopentanecarbonyl-7-(pyrimidin-2-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 644789
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncccn1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ncccn1)O)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c24-18(15-4-1-2-5-15)23-11-7-19(25)6-10-22(12-16(19)13-23)14-17-20-8-3-9-21-17/h3,8-9,15-16,25H,1-2,4-7,10-14H2/t16-,19-/m1/s1
• InChIKey: SUSOGTLLQBSQPH-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(pyrimidin-2-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(pyrimidin-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(pyrimidin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33140776
• LogD (pH = 7.4): 0.28809205
• Log P: 0.30598807
• 摩尔折射率: 95.8695 cm^3
• 极化性: 37.33602 Å^3
• 极化表面积: 69.56 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: 0.55
• LOG S: -2.18
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3