4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclopropylbenzamide

• ChemBase ID: 701615
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2N(CCC1)CCC2)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCCN2[C@H](C1)CCC2)NC1CC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(19-15-6-7-15)14-4-8-17(9-5-14)25(23,24)21-12-2-11-20-10-1-3-16(20)13-21/h4-5,8-9,15-16H,1-3,6-7,10-13H2,(H,19,22)/t16-/m0/s1
• InChIKey: VKUNCKDFZRELJA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclopropylbenzamide
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclopropylbenzamide
• Synonyms: N-cyclopropyl-4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1084912
• LogD (pH = 7.4): -0.413022
• Log P: 0.9391535
• Molar Refractivity: 97.3223 cm^3
• Polarizability: 38.052814 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.49
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3