4-(cyclopropylmethyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 787916
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(CN(C(=O)c2[nH]cc(c2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)16-11-20(18(23)15-8-13(3)9-19-15)7-6-17(22)21(16)10-14-4-5-14/h8-9,12,14,16,19H,4-7,10-11H2,1-3H3
• InChIKey: RJKCINHZTRJGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0530725
• LogD (pH = 7.4): 2.053073
• Log P: 2.053073
• Molar Refractivity: 90.3943 cm^3
• Polarizability: 34.492706 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.62
• LOG S: -2.04
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4