[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 427953
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-22(3)9-15-10-23(11-16(15)12-25)18(26)14-6-5-7-17(8-14)24-13(2)19-20-21-24/h5-8,15-16,25H,4,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: IUQMCGNZXSVYLI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5369534
• LogD (pH = 7.4): -2.2357407
• Log P: -0.15721886
• Molar Refractivity: 102.9248 cm^3
• Polarizability: 38.255768 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.89
• LOG S: -2.36
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6