N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 593430
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C)C1CCCC1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCCC1
• InChI: InChI=1S/C18H31N3O2/c1-13(2)15-10-21(14-6-3-4-7-14)11-16(15)19-17(22)12-20-9-5-8-18(20)23/h13-16H,3-12H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: LWKKZCCTDHOIRC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentyl-4-isopropylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-cyclopentyl-4-isopropyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6300745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3656657
• LogD (pH = 7.4): -1.2945498
• Log P: 1.071243
• Molar Refractivity: 90.523 cm^3
• Polarizability: 35.6418 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.87
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5