(1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 685843
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)N2CC(CC2)CN)ccc1
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-20-7-3-8-22(11-10-20)26(24,25)17-5-2-4-16(12-17)18(23)21-9-6-15(13-19)14-21/h2,4-5,12,15H,3,6-11,13-14,19H2,1H3
• InChIKey: QKWOLWSUPBFUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: {1-[3-(4-methyl-1,4-diazepan-1-ylsulfonyl)benzoyl]pyrrolidin-3-yl}methanamine
• Synonyms: 1-(1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.029845
• LogD (pH = 7.4): -2.9435253
• Log P: -0.49953294
• Molar Refractivity: 103.2966 cm^3
• Polarizability: 40.30211 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.2
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3