N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 420326
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(C[C@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C1)O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)21-11-16(17(22)12-21)20-18(23)15-7-5-6-14(10-15)8-9-19(3,4)24/h5-7,10,13,16-17,22,24H,8-9,11-12H2,1-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: UPHZBSSPCQFDFN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.74281085
• LogD (pH = 7.4): 1.0250742
• Log P: 1.7605287
• Molar Refractivity: 96.1122 cm^3
• Polarizability: 37.216877 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.57
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6