(2S,4S)-4-amino-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 731579
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O2/c1-4-8-20(11-13-6-5-7-15(9-13)22-3)17(21)16-10-14(18)12-19(16)2/h4-7,9,14,16H,1,8,10-12,18H2,2-3H3/t14-,16-/m0/s1
• InChIKey: OZLFMZLKQBGMPX-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-allyl-4-amino-N-(3-methoxybenzyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.35
• Polar Surface Area: 58.8 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2750387
• LogD (pH = 7.4): -0.9794801
• Log P: 0.9697883
• Molar Refractivity: 88.1885 cm^3
• Polarizability: 34.5515 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6