1-cyclopentyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 327607
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3cnccc3)CCC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c26-20-13-18(16-25(20)19-6-1-2-7-19)21(27)24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5,8,14,18-19H,1-2,4,6-7,9-13,15-16H2
• InChIKey: RHFLSNYLYXMXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4384556
• LogD (pH = 7.4): 0.14342108
• Log P: 0.43171012
• Molar Refractivity: 104.6405 cm^3
• Polarizability: 40.650696 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -1.22
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4