1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 471803
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12-7-6-8-13(11-12)14(19(2)3)15(20)18-17(16(21)22)9-4-5-10-17/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: IHUVQWWCTAUWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(dimethylamino)(3-methylphenyl)acetyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.864033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07993286
• LogD (pH = 7.4): -0.3275671
• Log P: -0.08500112
• Molar Refractivity: 84.7283 cm^3
• Polarizability: 33.024433 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.38
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5