3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 500335
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)CCN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H34N4O/c1-18-7-4-5-8-20(18)24-11-6-12-25(16-15-24)21(26)10-14-23(3)19-9-13-22(2)17-19/h4-5,7-8,19H,6,9-17H2,1-3H3
• InChIKey: VAUOZIREAQHIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: N,1-dimethyl-N-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0237486
• LogD (pH = 7.4): -0.44878775
• Log P: 1.8240423
• Molar Refractivity: 109.4286 cm^3
• Polarizability: 41.8293 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.44
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5