(4aR,8aR)-2-cyclobutanecarbonyl-7-[(1-ethyl-1H-pyrazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 631426
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nn(cc1)CC)O
• Canonical SMILES: CCn1ccc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C19H30N4O2/c1-2-23-9-6-17(20-23)14-21-10-7-19(25)8-11-22(13-16(19)12-21)18(24)15-4-3-5-15/h6,9,15-16,25H,2-5,7-8,10-14H2,1H3/t16-,19-/m1/s1
• InChIKey: MEGABHOHUZBTIU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(1-ethyl-1H-pyrazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(1-ethylpyrazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(1-ethyl-1H-pyrazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2022014
• LogD (pH = 7.4): 0.2080269
• Log P: 0.37477544
• 摩尔折射率: 108.2233 cm^3
• 极化性: 37.694157 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4