1-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 709288
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)N2CC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-19-8-4-9-21(12-11-19)26(23,24)17-6-3-5-15(13-17)18(22)20-10-7-16(14-20)25-2/h3,5-6,13,16H,4,7-12,14H2,1-2H3
• InChIKey: KRZFGTDXBSDSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-({3-[(3-methoxypyrrolidin-1-yl)carbonyl]phenyl}sulfonyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3880749
• LogD (pH = 7.4): -0.016090548
• Log P: 0.13292682
• Molar Refractivity: 101.4067 cm^3
• Polarizability: 39.49016 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -3.26
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3