N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 710355
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)C2(CC2)c2ccccc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)c1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)15-11-20(24(3,22)23)12-16(15)19-17(21)18(9-10-18)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: AEHWTRDNGVIJIQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.562693
• LogD (pH = 7.4): 1.5626931
• Log P: 1.5626931
• Molar Refractivity: 93.3817 cm^3
• Polarizability: 37.494858 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.48
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4