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

• ChemBase ID: 525372
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(Cl)c[nH]c1=O)C
• InChI: InChI=1S/C18H26ClN3O2/c1-12(2)16-11-22(7-3-6-21(16)10-13-4-5-13)18(24)15-8-14(19)9-20-17(15)23/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: APZGMWNXLGEATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.09711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.660901
• LogD (pH = 7.4): -0.45082396
• Log P: 0.876192
• Molar Refractivity: 96.7233 cm^3
• Polarizability: 37.00673 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.84
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4