(3R,4S)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase ID: 681360
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H22N4O2/c1-27-18-4-2-3-16(11-18)19-12-25(13-20(19)22)21(26)15-5-7-17(8-6-15)24-10-9-23-14-24/h2-11,14,19-20H,12-13,22H2,1H3/t19-,20+/m1/s1
• InChIKey: MFTVDPYZJOQIED-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[4-(imidazol-1-yl)benzoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7302363
• LogD (pH = 7.4): 0.048459657
• Log P: 1.641077
• Molar Refractivity: 114.3692 cm^3
• Polarizability: 40.52284 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.81
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4