1-(2,3-dihydro-1H-inden-2-yl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 860678
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(N1CC(C(=O)O)CN(C2Cc3c(C2)cccc3)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN(CC(C1)C(=O)O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)20-19(25)22-8-7-21(11-16(12-22)18(23)24)17-9-14-5-3-4-6-15(14)10-17/h3-6,13,16-17H,7-12H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: HAULEHVRPNCSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylcarbamoyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(isopropylamino)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7153037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0228823
• LogD (pH = 7.4): -1.0285355
• Log P: -1.0191944
• Molar Refractivity: 96.2385 cm^3
• Polarizability: 37.047634 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.9
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3