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

• ChemBase ID: 525236
• Molecular Formular: C14H26N6O3S
• Molecular Mass: 358.45964
• Monoisotopic Mass: 358.17870972
• SMILES: n1(nnnc1C)CC(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1C)N[C@H]1CN(C[C@@H]1C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H26N6O3S/c1-10(2)12-7-19(5-6-24(4,22)23)8-13(12)15-14(21)9-20-11(3)16-17-18-20/h10,12-13H,5-9H2,1-4H3,(H,15,21)/t12-,13+/m1/s1
• InChIKey: NAMMRHTVTIEUCJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-(5-methyl-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733809
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.167334
• LogD (pH = 7.4): -1.886824
• Log P: -1.7720566
• Molar Refractivity: 102.9979 cm^3
• Polarizability: 35.54437 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.28
• LOG S: -2.03
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 7