(2S,4R)-1-benzyl-N-ethyl-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 721017
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-21-20(26)18-12-17(14-24(18)13-16-6-4-3-5-7-16)22-19(25)15-23-8-10-27-11-9-23/h3-7,17-18H,2,8-15H2,1H3,(H,21,26)(H,22,25)/t17-,18+/m1/s1
• InChIKey: IOPUACVRJMPLKL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-ethyl-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-ethyl-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-ethyl-4-[(morpholin-4-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.603583
• LogD (pH = 7.4): -0.11225629
• Log P: 0.021186283
• Molar Refractivity: 104.3618 cm^3
• Polarizability: 40.817364 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.34
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7