(3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 360650
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-12(2)15-10-23(11-16(15)21-18(25)22(3)4)17(24)20-9-13-5-7-14(19)8-6-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,20,24)(H,21,25)/t15-,16+/m0/s1
• InChIKey: XCHWZEDTBVQGEI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-isopropylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-N-(4-chlorobenzyl)-3-{[(dimethylamino)carbonyl]amino}-4-isopropyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.9304945
• LogD (pH = 7.4): 1.9304947
• Log P: 1.9304947
• Molar Refractivity: 99.2464 cm^3
• Polarizability: 38.275105 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.500396
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.9
• LOG S: -4.35
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2