(5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase ID: 749202
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H28N2O2/c1-12(2)22-18-6-3-13(7-15(18)11-21)8-20-9-16(14-4-5-14)17(19)10-20/h3,6-7,12,14,16-17,21H,4-5,8-11,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OHAAOTSGILVPQF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC Traditional name: (5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-2-isopropoxyphenyl)methanol
• Synonyms: (5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-2-isopropoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.576053
• LogD (pH = 7.4): -0.64781445
• Log P: 1.661408
• Molar Refractivity: 89.3274 cm^3
• Polarizability: 35.313995 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -1.69
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 6