4-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 458350
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)CCCOc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)17-12-22(13-18(17)21(3)4)10-5-11-24-16-8-6-15(7-9-16)19(20)23/h6-9,14,17-18H,5,10-13H2,1-4H3,(H2,20,23)/t17-,18+/m0/s1
• InChIKey: KDMAZZWXZYSHFB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1149719
• LogD (pH = 7.4): -0.7763063
• Log P: 1.9225768
• Molar Refractivity: 98.6358 cm^3
• Polarizability: 38.260094 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.57
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 8