(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 504980
• Molecular Formular: C21H33ClN4O
• Molecular Mass: 392.96592
• Monoisotopic Mass: 392.23428938
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H33ClN4O/c1-15(2)23-21(27)20-12-19(24-18-8-10-25(3)11-9-18)14-26(20)13-16-4-6-17(22)7-5-16/h4-7,15,18-20,24H,8-14H2,1-3H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: XZGNZJKSDANAJM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-isopropyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-N-isopropyl-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9877472
• LogD (pH = 7.4): -0.6008409
• Log P: 2.009348
• Molar Refractivity: 111.8638 cm^3
• Polarizability: 44.140514 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -1.79
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5