(2S,4S)-4-(3-methoxypropanamido)-N,1-dimethyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 444795
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCOC)C)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H29N3O3/c1-24-15-18(23-21(26)11-12-28-3)13-20(24)22(27)25(2)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,18,20H,11-15H2,1-3H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: ZKUQJODMJYGQKP-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-methoxypropanamido)-N,1-dimethyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-methoxypropanamido)-N,1-dimethyl-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(3-methoxypropanoyl)amino]-N,1-dimethyl-N-(1-naphthylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26506364
• LogD (pH = 7.4): 1.1148989
• Log P: 1.2674243
• Molar Refractivity: 109.6094 cm^3
• Polarizability: 43.838806 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7