6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 861361
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(CN2CC(OCC3CC3)CN(C(=O)C2)CCCN2CCCC2=O)cc2c1OCO2
• InChI: InChI=1S/C25H35N3O6/c1-31-21-10-19(11-22-25(21)34-17-33-22)12-26-13-20(32-16-18-5-6-18)14-28(24(30)15-26)9-3-8-27-7-2-4-23(27)29/h10-11,18,20H,2-9,12-17H2,1H3
• InChIKey: RIBUJKVVBHBTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.07184208
• LogD (pH = 7.4): 0.6299851
• Log P: 0.6529431
• Molar Refractivity: 125.2687 cm^3
• Polarizability: 49.119606 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.95
• LOG S: 0.04
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 9