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

• ChemBase ID: 429902
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-15-6-4-5-14(11-15)16-12-25(13-17(16)22)21(26)10-9-20-23-18-7-2-3-8-19(18)24-20/h2-8,11,16-17H,9-10,12-13,22H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: GIRURQXJSBLOTB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.78
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.6752546
• LogD (pH = 7.4): -0.10990184
• Log P: 1.4545153
• Molar Refractivity: 103.4091 cm^3
• Polarizability: 41.663353 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.824854
• H Acceptors: 4