(3S,4S)-1-{3-azaspiro[5.5]undecan-9-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 522191
• Molecular Formular: C17H32N2O2
• Molecular Mass: 296.44818
• Monoisotopic Mass: 296.24637827
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)C1CCC2(CC1)CCNCC2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C17H32N2O2/c1-13(2)21-16-12-19(11-15(16)20)14-3-5-17(6-4-14)7-9-18-10-8-17/h13-16,18,20H,3-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: QBVFOVRKECUTJN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{3-azaspiro[5.5]undecan-9-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{3-azaspiro[5.5]undecan-9-yl}-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-azaspiro[5.5]undec-9-yl)-4-isopropoxypyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1820464
• LogD (pH = 7.4): -3.3859434
• Log P: 1.4208766
• Molar Refractivity: 85.1308 cm^3
• Polarizability: 34.218338 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -1.66
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3