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

• ChemBase ID: 661677
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: c1(N2C[C@H](NC(=O)C3(CC3)COC)[C@H](C2)CCC)nc(cs1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CC1)c1scc(n1)CO
• InChI: InChI=1S/C17H27N3O3S/c1-3-4-12-7-20(16-18-13(9-21)10-24-16)8-14(12)19-15(22)17(5-6-17)11-23-2/h10,12,14,21H,3-9,11H2,1-2H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: DZLYISJGFOLRQX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• Synonyms: N-{(3R*,4S*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propyl-3-pyrrolidinyl}-1-(methoxymethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.774938
• LogD (pH = 7.4): 1.7751433
• Log P: 1.775146
• Molar Refractivity: 93.4667 cm^3
• Polarizability: 36.138107 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.68
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8