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

• ChemBase ID: 768715
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)17-12-22(10-4-9-21(17)11-15-6-7-15)19(24)16-8-5-14(3)20-18(16)23/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3,(H,20,23)
• InChIKey: YGQBNRDIYIBICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.78512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9763333
• LogD (pH = 7.4): -0.7968578
• Log P: 1.2148134
• Molar Refractivity: 97.8262 cm^3
• Polarizability: 36.99744 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: 1.66
• LOG S: -3.04
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4