1-(methoxymethyl)-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 561802
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(n(cnc1)C)CN1C[C@H](NC(=O)C2(COC)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1cncn1C
• InChI: InChI=1S/C19H32N4O2/c1-4-6-15-10-23(11-16-9-20-14-22(16)2)12-17(15)21-18(24)19(13-25-3)7-5-8-19/h9,14-15,17H,4-8,10-13H2,1-3H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: XTNOMGSCANQIBT-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-{(3R*,4S*)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56505144
• LogD (pH = 7.4): 0.9650665
• Log P: 1.4211098
• Molar Refractivity: 98.9354 cm^3
• Polarizability: 38.496544 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.35
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8