(2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 750651
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H38N4O/c1-4-29-14-12-22(13-15-29)28-23-16-25(26(31)27-19(2)3)30(18-23)17-21-10-7-9-20-8-5-6-11-24(20)21/h5-11,19,22-23,25,28H,4,12-18H2,1-3H3,(H,27,31)/t23-,25+/m1/s1
• InChIKey: NEBKXUILVUADMW-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-isopropyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1-ethyl-4-piperidinyl)amino]-N-isopropyl-1-(1-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8597791
• LogD (pH = 7.4): -0.16498849
• Log P: 2.7515879
• Molar Refractivity: 128.2578 cm^3
• Polarizability: 51.708233 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -2.36
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5