3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 823476
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-16-7-8-16)20(25)17-9-6-15(3)21(4)19(17)24/h6,9,14,16,18H,5,7-8,10-13H2,1-4H3
• InChIKey: GFZPCCBZEBNLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7529413
• LogD (pH = 7.4): -0.57450694
• Log P: 1.6619902
• Molar Refractivity: 102.7229 cm^3
• Polarizability: 38.838844 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.44
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4