N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 400345
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CCn2nccc2)C1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)CCn1cccn1
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)10-9-19-11-14(13-3-4-13)15(12-19)18-16(21)5-8-20-7-2-6-17-20/h2,6-7,13-15H,3-5,8-12H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: VPAUOOSAHJRRHZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.460215
• LogD (pH = 7.4): -1.1861188
• Log P: -1.0734403
• Molar Refractivity: 102.8812 cm^3
• Polarizability: 36.573917 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.58
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8