4-{3-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 740051
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-18(2,23)7-6-13-4-3-5-14(8-13)17(22)19-9-15(11-20)16(10-19)12-21/h3-5,8,15-16,20-21,23H,6-7,9-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: BIRBIXSVYLYVFL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[(3S*,4S*)-3,4-bis(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.03
• LOG S: -0.66
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.27976915
• LogD (pH = 7.4): 0.27976936
• Log P: 0.2797694
• Molar Refractivity: 90.3027 cm^3
• Polarizability: 34.482082 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.928037
• H Acceptors: 4