(2S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

• ChemBase ID: 530955
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1[C@H](CN2CCCC2)CCC1)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CN1CCCC1)N1CCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(21-11-5-12-21)16-6-3-8-18(14-16)26(24,25)22-13-4-7-17(22)15-20-9-1-2-10-20/h3,6,8,14,17H,1-2,4-5,7,9-13,15H2/t17-/m0/s1
• InChIKey: QAEZKDQVLWUHSR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• IUPAC Traditional name: (2S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• Synonyms: (2S)-1-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4646513
• LogD (pH = 7.4): 0.30775768
• Log P: 1.1030625
• Molar Refractivity: 102.5488 cm^3
• Polarizability: 39.888256 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.68
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4