N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 354738
• Molecular Formular: C18H33N3O2
• Molecular Mass: 323.47352
• Monoisotopic Mass: 323.25727731
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)CC(N1CCCCC1)(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C18H33N3O2/c1-18(2,21-8-4-3-5-9-21)13-20-10-15(14-6-7-14)16(11-20)19-17(23)12-22/h14-16,22H,3-13H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: FRBUXNVARLLCMU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(1-piperidinyl)propyl]-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5147471
• LogD (pH = 7.4): -1.9583997
• Log P: 0.65633386
• Molar Refractivity: 92.6324 cm^3
• Polarizability: 36.57614 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.1
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6