1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 418096
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C(C)C)c1ccncc1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1
• InChI: InChI=1S/C19H29N3O2/c1-14(2)16-11-22(15-5-9-20-10-6-15)12-17(16)21-18(23)19(13-24-3)7-4-8-19/h5-6,9-10,14,16-17H,4,7-8,11-13H2,1-3H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: LGPRSSQNSGKCDM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(pyridin-4-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2043647
• LogD (pH = 7.4): 1.3510715
• Log P: 2.1873279
• Molar Refractivity: 94.883 cm^3
• Polarizability: 36.789833 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6