(3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 627799
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: [C@@H]1([C@@H](CN(C1)CC(N1CCCCC1)(C)C)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,22-10-4-3-5-11-22)14-21-12-16(17(13-21)18(23)24)15-6-8-20-9-7-15/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: FWXDGGYTPWOPTE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[2-methyl-2-(1-piperidinyl)propyl]-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.18
• LOG S: -4.25
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.8933545
• LogD (pH = 7.4): -0.9513302
• Log P: -0.9214468
• Molar Refractivity: 95.2428 cm^3
• Polarizability: 37.314125 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3562808
• H Acceptors: 5
• H Donor: 1