4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide

• ChemBase ID: 773325
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(Nc1ccc(cc1)CO)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: OCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C23H29N3O2/c27-17-19-6-10-21(11-7-19)24-23(28)20-8-4-18(5-9-20)15-25-12-2-14-26-13-1-3-22(26)16-25/h4-11,22,27H,1-3,12-17H2,(H,24,28)/t22-/m0/s1
• InChIKey: CPGBGPLLSUDGSN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide
• Synonyms: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9669509
• LogD (pH = 7.4): -0.42981082
• Log P: 2.6118214
• Molar Refractivity: 115.0768 cm^3
• Polarizability: 43.566875 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.73
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5