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

• ChemBase ID: 516226
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c22-12-4-7-20(8-5-12)15-3-6-18-17(19-15)21-9-13(11-1-2-11)14(10-21)16(23)24/h3,6,11-14,22H,1-2,4-5,7-10H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: ALXCPBQZYQAJIQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.857471
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4192489
• LogD (pH = 7.4): -0.9938136
• Log P: -0.396589
• Molar Refractivity: 91.0092 cm^3
• Polarizability: 33.76061 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -2.56
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4