2-(methylsulfanyl)-N-[(3R,4S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 372474
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: N1(C[C@H](NC(=O)CSC)[C@H](C1)CCC)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H30N4OS/c1-5-6-14-9-22(11-16(14)21-17(23)12-24-4)10-15-7-8-19-18(20-15)13(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: KBQQPORBDYAPEL-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[(3R,4S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.463387
• LogD (pH = 7.4): 2.654417
• Log P: 2.7437692
• Molar Refractivity: 100.6274 cm^3
• Polarizability: 39.30897 Å^3
• Polar Surface Area: 58.12 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: 1.45
• LOG S: -2.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8