4-(1H-indol-3-ylmethyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 856261
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O3/c1-29-18-14-24(13-17-12-23-20-7-3-2-6-19(17)20)16-22(28)26(15-18)11-5-10-25-9-4-8-21(25)27/h2-3,6-7,12,18,23H,4-5,8-11,13-16H2,1H3
• InChIKey: TZTFMRWPYPFORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-ylmethyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1H-indol-3-ylmethyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 4-(1H-indol-3-ylmethyl)-6-methoxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4644365
• LogD (pH = 7.4): 0.16379218
• Log P: 0.5055656
• Molar Refractivity: 112.1831 cm^3
• Polarizability: 44.485428 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -0.62
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6