(3S,4S)-4-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 410605
• Molecular Formular: C15H26N2O5S
• Molecular Mass: 346.44234
• Monoisotopic Mass: 346.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H26N2O5S/c1-22-10-11-4-6-16(7-5-11)23(20,21)17-8-13(12-2-3-12)14(9-17)15(18)19/h11-14H,2-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: SGPRVVRMGFXMOE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[4-(methoxymethyl)-1-piperidinyl]sulfonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.006422
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7608911
• LogD (pH = 7.4): -3.41293
• Log P: -0.2575287
• Molar Refractivity: 85.1678 cm^3
• Polarizability: 34.324352 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -2.0
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4