2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 485740
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-8-7-23-14-22-19-9-17(4-6-20(19)23)21(27)25-12-16-3-5-18(13-25)24(11-16)10-15-1-2-15/h4,6,9,14-16,18,26H,1-3,5,7-8,10-13H2/t16-,18-/m1/s1
• InChIKey: IAUWEXYXPCVENI-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.955534
• LogD (pH = 7.4): -0.2991524
• Log P: 1.2888535
• Molar Refractivity: 104.8428 cm^3
• Polarizability: 41.297127 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.61
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5