benzyl (3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 672867
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)OCc2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)15-10-19(11-16(15)18(3)4)17(20)21-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: MYMMKWCZQKDKKR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxylate
• Synonyms: benzyl (3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29355714
• LogD (pH = 7.4): 1.2684476
• Log P: 2.9385858
• Molar Refractivity: 84.6472 cm^3
• Polarizability: 33.280735 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -2.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5