2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 854868
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: c1(N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc2CCCc2cc1C(=O)O)C
• InChI: InChI=1S/C17H25N3O4S/c1-10(2)13-8-20(9-15(13)19-25(3,23)24)16-12(17(21)22)7-11-5-4-6-14(11)18-16/h7,10,13,15,19H,4-6,8-9H2,1-3H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: NJKUYUADRJCSBO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6619787
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4618388
• LogD (pH = 7.4): -0.80805385
• Log P: -0.45629737
• Molar Refractivity: 95.484 cm^3
• Polarizability: 36.930267 Å^3
• Polar Surface Area: 99.6 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: 1.44
• LOG S: -3.11
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4