(3S,4S)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 502188
• Molecular Formular: C16H27N3O4
• Molecular Mass: 325.40328
• Monoisotopic Mass: 325.20015636
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H27N3O4/c1-2-3-12-8-19(9-13(12)16(22)23)15(21)11-4-6-18(7-5-11)10-14(17)20/h11-13H,2-10H2,1H3,(H2,17,20)(H,22,23)/t12-,13-/m1/s1
• InChIKey: VUZJJJDWMMGHPV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2085643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9641998
• LogD (pH = 7.4): -3.2696106
• Log P: -2.9662004
• Molar Refractivity: 85.1929 cm^3
• Polarizability: 33.26359 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.03
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6