N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]butanediamide

• ChemBase ID: 556752
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCC(=O)NC1CCCC1)c1ccccc1
• Canonical SMILES: O=C(NCC1(CC1(C)C)c1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-20(2)14-21(20,16-8-4-3-5-9-16)15-22-18(24)12-13-19(25)23-17-10-6-7-11-17/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: HUOZGLBIAIACPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]succinamide
• Synonyms: N-cyclopentyl-N'-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.598583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.669134
• LogD (pH = 7.4): 2.6691341
• Log P: 2.6691341
• Molar Refractivity: 98.8468 cm^3
• Polarizability: 38.90959 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.86
• LOG S: -4.99
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7