(2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 628167
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N(Cc1c(ccc(c1)OC)OC)C1CCCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C1CCCC1)OC
• InChI: InChI=1S/C20H31N3O3/c1-22-13-15(21)11-18(22)20(24)23(16-6-4-5-7-16)12-14-10-17(25-2)8-9-19(14)26-3/h8-10,15-16,18H,4-7,11-13,21H2,1-3H3/t15-,18-/m0/s1
• InChIKey: LWWXZPVDDLJVGH-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-cyclopentyl-N-(2,5-dimethoxybenzyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.728329
• LogD (pH = 7.4): -0.50929296
• Log P: 1.435569
• Molar Refractivity: 101.9022 cm^3
• Polarizability: 40.261524 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5