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

• ChemBase ID: 698379
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)17-12-23(9-5-8-22(17)11-16-6-7-16)20(25)18-14(3)10-15(4)21-19(18)24/h10,13,16-17H,5-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: AVULNAQWGOTTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -3.64
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 102.1082 cm^3
• Polarizability: 38.838844 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.051861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7331079
• LogD (pH = 7.4): -0.5541296
• Log P: 1.485763