N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 682733
• Molecular Formular: C13H24N6O3S
• Molecular Mass: 344.43306
• Monoisotopic Mass: 344.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCn1nnnc1C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCn1nnnc1C
• InChI: InChI=1S/C13H24N6O3S/c1-9(2)11-7-18(23(4,21)22)8-12(11)14-13(20)5-6-19-10(3)15-16-17-19/h9,11-12H,5-8H2,1-4H3,(H,14,20)/t11-,12+/m1/s1
• InChIKey: KUNMCEGLORLLGU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.990141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4928038
• LogD (pH = 7.4): -1.4928032
• Log P: -1.4928032
• Molar Refractivity: 97.5021 cm^3
• Polarizability: 33.35152 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.39