3-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 363353
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-12(2)15-10-20(11-16(15)19(4)5)24(22,23)14-8-6-7-13(9-14)17(21)18-3/h6-9,12,15-16H,10-11H2,1-5H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: ICHSMTVVJXALIA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• Synonyms: 3-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4199541
• LogD (pH = 7.4): 0.35281432
• Log P: 1.2787027
• Molar Refractivity: 96.1361 cm^3
• Polarizability: 37.658127 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.42
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4