3-({ethyl[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 541223
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(CCN(CC1(CCNC1)O)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(CC1(O)CNCC1)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H26N2O3S/c1-3-18(13-16(19)8-9-17-12-16)10-11-22(20,21)15-6-4-14(2)5-7-15/h4-7,17,19H,3,8-13H2,1-2H3
• InChIKey: KLYPIVMZEJWNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({ethyl[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-[(ethyl{2-[(4-methylphenyl)sulfonyl]ethyl}amino)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8515563
• LogD (pH = 7.4): -2.1598
• Log P: 0.6720826
• Molar Refractivity: 88.8468 cm^3
• Polarizability: 35.747486 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -0.62
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7