(3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

• ChemBase ID: 572171
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(C(=O)Nc2cc(ccc2OC)OC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C18H29N3O3/c1-6-7-13-11-21(12-16(13)20(2)3)18(22)19-15-10-14(23-4)8-9-17(15)24-5/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,19,22)/t13-,16-/m1/s1
• InChIKey: JNCKVZUIXITBJZ-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-N-(2,5-dimethoxyphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8809365
• LogD (pH = 7.4): 0.68797696
• Log P: 2.3447275
• Molar Refractivity: 96.5216 cm^3
• Polarizability: 36.911037 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.75
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6