(1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 555887
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C1CCCC1)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21(8-12-7-13(11-24-2)20-19-12)18(23)17-15-9-22(10-16(15)17)14-5-3-4-6-14/h7,14-17H,3-6,8-11H2,1-2H3,(H,19,20)/t15-,16+,17+
• InChIKey: OWBMIGFOFBZEQU-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.002384 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.816953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9527204
• LogD (pH = 7.4): -2.5886784
• Log P: 0.27507684
• Molar Refractivity: 93.5602 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.15