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

• ChemBase编号: 456481
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1nonc1C)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nonc1C)O)N1CCCC1
• InChI: InChI=1S/C17H27N5O3/c1-13-15(19-25-18-13)12-20-8-4-17(24)5-9-22(11-14(17)10-20)16(23)21-6-2-3-7-21/h14,24H,2-12H2,1H3/t14-,17-/m1/s1
• InChIKey: AQGYXCMUSAXLCL-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7260544
• LogD (pH = 7.4): -1.4945391
• Log P: -1.3944379
• 摩尔折射率: 93.5443 cm^3
• 极化性: 35.368057 Å^3
• 极化表面积: 85.94 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.69
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2