1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase ID: 522157
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-15-16(7-6-12(4)19-15)22-10-17(21)20-8-13(11(2)3)14(18)9-20/h6-7,11,13-14H,5,8-10,18H2,1-4H3/t13-,14+/m1/s1
• InChIKey: MNYCJADUSRSENC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• Synonyms: (3R*,4S*)-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.566057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5523338
• LogD (pH = 7.4): -0.95100236
• Log P: 1.0417005
• Molar Refractivity: 85.9568 cm^3
• Polarizability: 34.0579 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.19
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5