3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 656210
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C18H27N3O4S/c1-25-13-16-7-4-10-21(16)26(23,24)17-8-2-5-14(11-17)18(22)20-12-15-6-3-9-19-15/h2,5,8,11,15-16,19H,3-4,6-7,9-10,12-13H2,1H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: UPWBGXCHSBFWCG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6148176
• LogD (pH = 7.4): -2.2791755
• Log P: 0.62069523
• Molar Refractivity: 100.1747 cm^3
• Polarizability: 39.49036 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.5
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6