1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 830536
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c21-13-16-12-20(11-15(16)10-19-6-1-2-7-19)17(22)8-14-4-3-5-18-9-14/h3-5,9,15-16,21H,1-2,6-8,10-13H2/t15-,16-/m1/s1
• InChIKey: FTPJLRPWPYAXDE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: [(3R*,4R*)-1-(3-pyridinylacetyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.956097
• LogD (pH = 7.4): -2.5448203
• Log P: -0.50622547
• Molar Refractivity: 86.2361 cm^3
• Polarizability: 33.422928 Å^3
• Polar Surface Area: 56.67 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: -0.4
• LOG S: -1.08
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5