N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase ID: 320435
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@H]([C@H](C1)NC(=O)COC(C)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1N(C)C)COC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)25-11-16(24)21-15-10-23(9-14(15)13-5-6-13)18-17(22(3)4)19-7-8-20-18/h7-8,12-15H,5-6,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: YRMQVVMSZAPDIE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]-2-isopropoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(dimethylamino)-2-pyrazinyl]-3-pyrrolidinyl}-2-isopropoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02049
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2588346
• LogD (pH = 7.4): 1.2594079
• Log P: 1.2594153
• Molar Refractivity: 98.5732 cm^3
• Polarizability: 37.060413 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.71
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7