1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 751111
• Molecular Formular: C17H32N2O3
• Molecular Mass: 312.44758
• Monoisotopic Mass: 312.24129289
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H32N2O3/c1-4-7-18-8-5-14(6-9-18)10-17(21)19-11-15(20)16(12-19)22-13(2)3/h13-16,20H,4-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: YCOLLNXDJOLIRU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[(1-propylpiperidin-4-yl)acetyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3845932
• LogD (pH = 7.4): -0.9864997
• Log P: 0.95593613
• Molar Refractivity: 87.7079 cm^3
• Polarizability: 34.634075 Å^3
• Polar Surface Area: 53.01 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: 1.75
• LOG S: -2.97
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6