(4aR,8aR)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 746894
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nc(nn1C)C)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc(nn1C)C)O
• InChI: InChI=1S/C18H30N6O2/c1-14-19-16(21(2)20-14)13-22-9-5-18(26)6-10-24(12-15(18)11-22)17(25)23-7-3-4-8-23/h15,26H,3-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: MARJRMFRTZRFMN-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8752592
• LogD (pH = 7.4): -0.88690126
• Log P: -0.83549553
• 摩尔折射率: 111.1333 cm^3
• 极化性: 37.904125 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 2