1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-1,4-diazepane

• ChemBase ID: 759422
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2[C@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-25-14-16-6-3-11-21(16)18(22)15-5-2-7-17(13-15)26(23,24)20-10-4-8-19-9-12-20/h2,5,7,13,16,19H,3-4,6,8-12,14H2,1H3/t16-/m0/s1
• InChIKey: ZCVJWUAJWYREAK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-1,4-diazepane
• IUPAC Traditional name: 1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-1,4-diazepane
• Synonyms: 1-[(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)sulfonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.193179
• LogD (pH = 7.4): -0.45915514
• Log P: 0.26724154
• Molar Refractivity: 100.7566 cm^3
• Polarizability: 39.49013 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.38
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4