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

• ChemBase编号: 848047
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1n(ccn1)CCC)O)N1CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H33N5O2/c1-2-8-23-13-7-21-18(23)16-22-11-5-20(27)6-12-25(15-17(20)14-22)19(26)24-9-3-4-10-24/h7,13,17,27H,2-6,8-12,14-16H2,1H3/t17-,20-/m1/s1
• InChIKey: MYJNRZZUYBWFGO-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(1-propylimidazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(1-propyl-1H-imidazol-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4894505
• LogD (pH = 7.4): -0.26634702
• Log P: -0.13842244
• 摩尔折射率: 105.5555 cm^3
• 极化性: 40.682938 Å^3
• 极化表面积: 64.84 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4