N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase ID: 533953
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(N2C[C@H](NC(=O)C3(CC3)COC)[C@H](C2)CCC)nc(cc(n1)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-5-6-15-10-23(18-20-13(2)9-14(3)21-18)11-16(15)22-17(24)19(7-8-19)12-25-4/h9,15-16H,5-8,10-12H2,1-4H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: SRAOWROMRRCJEU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(4,6-dimethyl-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-(methoxymethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.022933
• LogD (pH = 7.4): 2.1343687
• Log P: 2.135997
• Molar Refractivity: 98.2846 cm^3
• Polarizability: 37.598118 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.77
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7