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

• ChemBase ID: 476865
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)20-14-25(11-5-10-24(20)13-16-8-9-16)22(27)18-12-17-6-3-4-7-19(17)23-21(18)26/h3-4,6-7,12,15-16,20H,5,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: DUDXHHAHGAUBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5984081
• LogD (pH = 7.4): 0.58002925
• Log P: 2.816522
• Molar Refractivity: 109.241 cm^3
• Polarizability: 41.367886 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: 2.91
• LOG S: -4.36
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4