ethyl (4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 816400
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3oc(c4n[nH]cc4)cc3)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H26N4O3/c1-2-25-18(24)19-8-3-9-20-17(19)7-11-23(13-19)12-14-4-5-16(26-14)15-6-10-21-22-15/h4-6,10,17,20H,2-3,7-9,11-13H2,1H3,(H,21,22)/t17-,19+/m1/s1
• InChIKey: NVZVDSYMLLTMTL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.20739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2197251
• LogD (pH = 7.4): -0.8118515
• Log P: 1.5130137
• 摩尔折射率: 98.3407 cm^3
• 极化性: 39.419346 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.83
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6