(3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 411403
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n1c(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)nccc1N1CCC(CC1)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-12-10-21(11-14(12)16(23)24)17-18-7-4-15(19-17)20-8-5-13(22)6-9-20/h4,7,12-14,22H,2-3,5-6,8-11H2,1H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: HBMVJAQIRQZNIP-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9610984
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.20831278
• LogD (pH = 7.4): -0.36770004
• Log P: 0.23329782
• Molar Refractivity: 92.8638 cm^3
• Polarizability: 34.476093 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -3.17
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5