2-({[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)acetamide

• ChemBase ID: 420832
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@H](NC(=O)COCC(=O)N)C1)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1nccn1C)COCC(=O)N
• InChI: InChI=1S/C16H27N5O3/c1-11(2)12-6-21(8-15-18-4-5-20(15)3)7-13(12)19-16(23)10-24-9-14(17)22/h4-5,11-13H,6-10H2,1-3H3,(H2,17,22)(H,19,23)/t12-,13+/m1/s1
• InChIKey: DLTDPWCXPXGCOQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)acetamide
• IUPAC Traditional name: 2-({[(3R,4S)-4-isopropyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]carbamoyl}methoxy)acetamide
• Synonyms: 2-(2-amino-2-oxoethoxy)-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7253146
• LogD (pH = 7.4): -1.4033142
• Log P: -1.2290897
• Molar Refractivity: 89.6656 cm^3
• Polarizability: 34.95492 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.5
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8