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

• ChemBase ID: 691291
• Molecular Formular: C23H37ClN4O2
• Molecular Mass: 437.01848
• Monoisotopic Mass: 436.26050412
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(Cl)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H37ClN4O2/c1-3-10-27-11-7-21(8-12-27)28-17-20(15-22(28)23(29)25-9-13-30-2)26-16-18-5-4-6-19(24)14-18/h4-6,14,20-22,26H,3,7-13,15-17H2,1-2H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: LSBYFYZGUOTADR-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4142156
• LogD (pH = 7.4): -1.7757499
• Log P: 2.0683198
• Molar Refractivity: 123.0125 cm^3
• Polarizability: 48.516674 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -2.27
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7