(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 447319
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-23-19-10-7-16(11-20(19)24-14)22(27)26-12-18(21(13-26)25(2)3)15-5-8-17(28-4)9-6-15/h5-11,18,21H,12-13H2,1-4H3,(H,23,24)/t18-,21+/m0/s1
• InChIKey: MXRACKDACZNSNZ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0561438
• LogD (pH = 7.4): 0.97109044
• Log P: 2.1028638
• Molar Refractivity: 109.8413 cm^3
• Polarizability: 43.208557 Å^3
• Polar Surface Area: 61.46 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: 1.11
• LOG S: -2.91
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4