(1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 564217
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@@H]1C[C@H](N)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H28N4O2/c1-11-15(12(2)19(3)18-11)10-20(7-8-22-4)16(21)13-5-6-14(17)9-13/h13-14H,5-10,17H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DTMBCWXDNFVJMM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9978964
• LogD (pH = 7.4): -2.5915735
• Log P: 0.028686192
• Molar Refractivity: 98.4882 cm^3
• Polarizability: 33.540554 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.78
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6