1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 688155
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)19-15-23(12-5-11-22(19)14-18-8-9-18)20(25)10-13-24-17(3)6-4-7-21(24)26/h4,6-7,16,18-19H,5,8-15H2,1-3H3
• InChIKey: LYHKCNNDYFNKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6269722
• LogD (pH = 7.4): -0.45613354
• Log P: 1.7897431
• Molar Refractivity: 107.4326 cm^3
• Polarizability: 40.680706 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6