3-[(3R,4S)-4-(dimethylamino)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 732072
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)n(ccc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)21-10-5-6-16(21)18(24)20-11-9-15(19(3)4)14(12-20)7-8-17(22)23/h5-6,10,13-15H,7-9,11-12H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: TWWAIKRZQXLROO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(1-isopropylpyrrole-2-carbonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.03201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3994132
• LogD (pH = 7.4): -1.3885782
• Log P: -1.3881723
• Molar Refractivity: 94.3651 cm^3
• Polarizability: 36.055115 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.01
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6