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

• ChemBase ID: 661032
• Molecular Formular: C21H33ClN4O
• Molecular Mass: 392.96592
• Monoisotopic Mass: 392.23428938
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Cl)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H33ClN4O/c1-3-9-25-10-7-19(8-11-25)26-15-18(13-20(26)21(27)23-2)24-14-16-5-4-6-17(22)12-16/h4-6,12,18-20,24H,3,7-11,13-15H2,1-2H3,(H,23,27)/t18-,20+/m1/s1
• InChIKey: ZAFKIMOIVORCKN-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.368327
• LogD (pH = 7.4): -1.7288256
• Log P: 2.1152952
• Molar Refractivity: 111.969 cm^3
• Polarizability: 44.14116 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: 2.84
• LOG S: -1.91
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5