(3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 628144
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)9-8-15-6-5-7-16(12-15)19(24)22-13-17(18(23)14-22)21-10-3-4-11-21/h5-7,12,17-18,23,25H,3-4,8-11,13-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: UNJCPGZRJKDYGK-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1257465
• LogD (pH = 7.4): 0.64427423
• Log P: 1.6166192
• Molar Refractivity: 99.3825 cm^3
• Polarizability: 38.330433 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.19
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5