(2S,4S)-4-amino-N-(propan-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 674037
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)N)OC
• InChI: InChI=1S/C18H29N3O4/c1-11(2)20-18(22)14-7-13(19)10-21(14)9-12-6-16(24-4)17(25-5)8-15(12)23-3/h6,8,11,13-14H,7,9-10,19H2,1-5H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: AYCOLECODHIPSQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-(2,4,5-trimethoxybenzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5247083
• LogD (pH = 7.4): -1.4643793
• Log P: 0.47290286
• Molar Refractivity: 96.2229 cm^3
• Polarizability: 37.994743 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -2.63
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 7