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

• ChemBase ID: 541039
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CCn2ncnc2)C1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCS(=O)(=O)C)CCn1cncn1
• InChI: InChI=1S/C15H27N5O3S/c1-12(2)13-8-19(6-7-24(3,22)23)9-14(13)18-15(21)4-5-20-11-16-10-17-20/h10-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: MCTPENAXUGEMBT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7544963
• LogD (pH = 7.4): -1.4271736
• Log P: -1.296234
• Molar Refractivity: 103.8575 cm^3
• Polarizability: 36.44142 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.11
• LOG S: -2.17
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 8