4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 834864
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H35N3O/c1-16(2)19-15-23(11-6-10-22(19)13-17-7-8-17)20(25)18-9-12-24(14-18)21(3,4)5/h9,12,14,16-17,19H,6-8,10-11,13,15H2,1-5H3
• InChIKey: NTYPHBRKLHNKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-(1-tert-butylpyrrole-3-carbonyl)-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane
• Synonyms: 4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22986582
• LogD (pH = 7.4): 1.4977516
• Log P: 3.6204848
• Molar Refractivity: 104.6628 cm^3
• Polarizability: 40.33048 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -4.46
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5