[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 543017
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c26-13-15-12-25(11-14(15)10-24-8-4-1-5-9-24)19(27)17-7-3-2-6-16(17)18-20-22-23-21-18/h2-3,6-7,14-15,26H,1,4-5,8-13H2,(H,20,21,22,23)/t14-,15-/m1/s1
• InChIKey: SHASBGYGUXOQGC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.122979
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5735667
• LogD (pH = 7.4): -1.5481886
• Log P: -1.5535598
• Molar Refractivity: 116.3048 cm^3
• Polarizability: 39.459236 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.47
• LOG S: -2.81
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5