(9aS)-N-[2-(propan-2-yl)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 371731
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Nc1ccccc1C(C)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)16-8-3-4-9-17(16)19-18(22)21-12-6-11-20-10-5-7-15(20)13-21/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1
• InChIKey: NZEIPTMDBNMVBW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-N-[2-(propan-2-yl)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: (9aS)-N-(2-isopropylphenyl)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• Synonyms: (9aS)-N-(2-isopropylphenyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49341774
• LogD (pH = 7.4): 0.58376735
• Log P: 2.9424157
• Molar Refractivity: 91.7086 cm^3
• Polarizability: 34.753708 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.08
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2