(3S,4R)-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 621045
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)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)c1ccc(cc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)18-13-24(14-19(18)22(3)4)21(26)17-7-5-16(6-8-17)20(25)23-9-11-27-12-10-23/h5-8,15,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: LTFJLKUWUVDGJU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[4-(4-morpholinylcarbonyl)benzoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7050967
• LogD (pH = 7.4): -0.14466627
• Log P: 1.5284879
• Molar Refractivity: 107.0278 cm^3
• Polarizability: 40.697678 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.44
• LOG S: -2.86
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4