1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane

• ChemBase ID: 368597
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-18-17-19(7-10-22-18)23-11-6-12-24(16-15-23)20(26)21(8-2-3-9-21)25-13-4-5-14-25/h7,10,17H,2-6,8-9,11-16H2,1H3
• InChIKey: PRTJZGVBFQTBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6319263
• LogD (pH = 7.4): -0.8364342
• Log P: 2.0091062
• Molar Refractivity: 105.5309 cm^3
• Polarizability: 40.502605 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3