(3S,4R)-N-(2,3-dichlorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

• ChemBase ID: 546297
• Molecular Formular: C16H23Cl2N3O
• Molecular Mass: 344.27932
• Monoisotopic Mass: 343.12181773
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H23Cl2N3O/c1-4-6-11-9-21(10-14(11)20(2)3)16(22)19-13-8-5-7-12(17)15(13)18/h5,7-8,11,14H,4,6,9-10H2,1-3H3,(H,19,22)/t11-,14-/m1/s1
• InChIKey: BKOTUAKAVRJRFH-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-(2,3-dichlorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-(2,3-dichlorophenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-N-(2,3-dichlorophenyl)-3-(dimethylamino)-4-propyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.93223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6424903
• LogD (pH = 7.4): 2.2114098
• Log P: 3.8681593
• Molar Refractivity: 93.2048 cm^3
• Polarizability: 35.67024 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.72
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4