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

• ChemBase编号: 738039
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(on1)COC)O)N1CCCC1
• Canonical SMILES: COCc1onc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H29N5O4/c1-26-13-16-19-15(20-27-16)12-21-8-4-18(25)5-9-23(11-14(18)10-21)17(24)22-6-2-3-7-22/h14,25H,2-13H2,1H3/t14-,18-/m1/s1
• InChIKey: MRMNLANYYFXFOA-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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): -1.3999914
• LogD (pH = 7.4): -0.95460767
• Log P: -0.944585
• 摩尔折射率: 100.1253 cm^3
• 极化性: 38.000317 Å^3
• 极化表面积: 95.17 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: 7
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.01
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4