(4aR,8aR)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 556786
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(no1)CCOC)O)N1CCCC1
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H31N5O4/c1-27-11-4-16-20-17(28-21-16)14-22-9-5-19(26)6-10-24(13-15(19)12-22)18(25)23-7-2-3-8-23/h15,26H,2-14H2,1H3/t15-,19-/m1/s1
• InChIKey: VWWBPNGGRWEFQA-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9169655
• LogD (pH = 7.4): -0.8224482
• Log P: -0.7538047
• 摩尔折射率: 104.8247 cm^3
• 极化性: 39.75565 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.26
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5