(1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 401585
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4/c1-17(7-11-6-12(8-21-2)16-15-11)13(18)9-3-4-10(5-9)14(19)20/h6,9-10H,3-5,7-8H2,1-2H3,(H,15,16)(H,19,20)/t9-,10+/m0/s1
• InChIKey: MTIUIGFWYJUPHG-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9431407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3521215
• LogD (pH = 7.4): -2.9775746
• Log P: 0.21464872
• Molar Refractivity: 76.3228 cm^3
• Polarizability: 29.165297 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -1.85
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6