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

• ChemBase ID: 691877
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)c1cc(C(=O)N2CCCC2)ccn1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C18H23N3O3/c22-17(20-7-1-2-8-20)13-5-6-19-16(9-13)21-10-14(12-3-4-12)15(11-21)18(23)24/h5-6,9,12,14-15H,1-4,7-8,10-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: MZDWRKAXPZWACQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6675892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18787603
• LogD (pH = 7.4): -1.6886027
• Log P: 0.4960819
• Molar Refractivity: 90.5019 cm^3
• Polarizability: 33.868046 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.1
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4