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

• ChemBase ID: 587225
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)c1cc(C(=O)NC)ccn1)C(C)C)C(=O)O
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-9(2)11-7-18(8-12(11)15(20)21)13-6-10(4-5-17-13)14(19)16-3/h4-6,9,11-12H,7-8H2,1-3H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
• InChIKey: RCTGSEUVLXEABB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(methylcarbamoyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[4-(methylcarbamoyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-{4-[(methylamino)carbonyl]-2-pyridinyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8385782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19485766
• LogD (pH = 7.4): -1.7685361
• Log P: 0.39415416
• Molar Refractivity: 79.8664 cm^3
• Polarizability: 29.803654 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.2
• LOG S: -1.61
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4