2-{5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 660186
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-2-5-18(26-12)14-9-23(10-15(14)20)19(25)13-3-4-17-16(8-13)21-11-22(17)6-7-24/h2-5,8,11,14-15,24H,6-7,9-10,20H2,1H3/t14-,15-/m0/s1
• InChIKey: RHAQFPZBHMWJFW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.669484
• LogD (pH = 7.4): -1.1357071
• Log P: 0.22039573
• Molar Refractivity: 97.3909 cm^3
• Polarizability: 38.08836 Å^3
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4