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

• ChemBase编号: 644859
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc([nH]c1)CCCC)O)N1CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C21H35N5O2/c1-2-3-6-19-22-13-18(23-19)16-24-11-7-21(28)8-12-26(15-17(21)14-24)20(27)25-9-4-5-10-25/h13,17,28H,2-12,14-16H2,1H3,(H,22,23)/t17-,21-/m1/s1
• InChIKey: OYBFPIILXOPTSH-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.253582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2402328
• LogD (pH = 7.4): 0.21198213
• Log P: 0.4796145
• 摩尔折射率: 109.8066 cm^3
• 极化性: 42.523502 Å^3
• 极化表面积: 75.7 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.54
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5