1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)ethan-1-one

• ChemBase ID: 616126
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)COCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-27-15-8-6-14(7-9-15)16-10-25(11-17(16)22)21(26)13-28-12-20-23-18-4-2-3-5-19(18)24-20/h2-9,16-17H,10-13,22H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: UYMGKOQIZYVYJS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,3-benzodiazol-2-ylmethoxy)ethanone
• Synonyms: (3R*,4S*)-1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.0538 cm^3
• Polarizability: 42.341118 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.18898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0462642
• LogD (pH = 7.4): -0.6718315
• Log P: 0.93351436

供应商提供(Chembridge)

• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -4.01