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

• ChemBase ID: 434614
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1cc2c(cc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-3-13-29-14-11-24(12-15-29)30-19-23(17-25(30)26(31)27-4-2)28-18-20-9-10-21-7-5-6-8-22(21)16-20/h5-10,16,23-25,28H,3-4,11-15,17-19H2,1-2H3,(H,27,31)/t23-,25+/m1/s1
• InChIKey: LLOJCDLGLVBLBT-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.810171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6852722
• LogD (pH = 7.4): -1.2026206
• Log P: 2.8575354
• Molar Refractivity: 128.363 cm^3
• Polarizability: 51.70749 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -2.91
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5