3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 551654
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CC(=O)Nc2c(OCC)cccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H27N3O3/c1-2-25-17-9-4-3-8-16(17)20-18(23)13-19(24)22-12-6-11-21-10-5-7-15(21)14-22/h3-4,8-9,15H,2,5-7,10-14H2,1H3,(H,20,23)/t15-/m0/s1
• InChIKey: OLQCUDGUEDHSAW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
• Synonyms: N-(2-ethoxyphenyl)-3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1303017
• LogD (pH = 7.4): -1.1127998
• Log P: 1.3153747
• Molar Refractivity: 98.2192 cm^3
• Polarizability: 37.425777 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.48
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5