(2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 414348
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)C
• InChI: InChI=1S/C22H36N4O/c1-4-10-25-11-8-20(9-12-25)26-16-19(14-21(26)22(27)23-3)24-15-18-7-5-6-17(2)13-18/h5-7,13,19-21,24H,4,8-12,14-16H2,1-3H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: YBQLOUXCPCBPKV-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-4-[(3-methylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5131016
• LogD (pH = 7.4): -2.01276
• Log P: 2.024672
• Molar Refractivity: 112.2054 cm^3
• Polarizability: 44.064796 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -1.72
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5