[(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-2-yl]methanol

• ChemBase ID: 566082
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C/C(=C/CC)/C
• Canonical SMILES: CC/C=C(/CN1C[C@@H](C[C@H]1CO)N(C)C)\C
• InChI: InChI=1S/C13H26N2O/c1-5-6-11(2)8-15-9-12(14(3)4)7-13(15)10-16/h6,12-13,16H,5,7-10H2,1-4H3/b11-6+/t12-,13+/m1/s1
• InChIKey: UOZVEFKGVUNHHX-YCBFNFSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2745118
• LogD (pH = 7.4): -0.8215988
• Log P: 1.3324957
• Molar Refractivity: 70.2555 cm^3
• Polarizability: 27.391489 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -1.74
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5