[(3R,4R)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 697311
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H24N4O2/c23-11-15-10-22(9-14(15)8-21-5-1-2-6-21)18(24)13-3-4-16-17(7-13)20-12-19-16/h3-4,7,12,14-15,23H,1-2,5-6,8-11H2,(H,19,20)/t14-,15-/m1/s1
• InChIKey: HJTYJTNDBVIIMR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(1H-benzimidazol-5-ylcarbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.433607
• LogD (pH = 7.4): -1.9867158
• Log P: 0.017539766
• Molar Refractivity: 93.2521 cm^3
• Polarizability: 36.58107 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -2.27
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4