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

• ChemBase ID: 644859
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2402328
• LogD (pH = 7.4): 0.21198213
• Log P: 0.4796145
• Molar Refractivity: 109.8066 cm^3
• Polarizability: 42.523502 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.54
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5