1-(cyclopropylmethyl)-4-(3-methanesulfonylbenzoyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 322318
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)ccc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc(c1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H30N2O3S/c1-15(2)19-14-22(11-5-10-21(19)13-16-8-9-16)20(23)17-6-4-7-18(12-17)26(3,24)25/h4,6-7,12,15-16,19H,5,8-11,13-14H2,1-3H3
• InChIKey: NKSWQKIHKKIMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(3-methanesulfonylbenzoyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-methanesulfonylbenzoyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(methylsulfonyl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.6814
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31230423
• LogD (pH = 7.4): 1.445071
• Log P: 2.1032736
• Molar Refractivity: 105.2053 cm^3
• Polarizability: 41.30668 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.39
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5