(3S,4R)-N,N-dimethyl-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 358276
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]([C@@H](C1)N(C)C)CCC
• InChI: InChI=1S/C19H30N2O2/c1-5-9-15-13-21(14-17(15)20(3)4)19(22)16-10-7-8-11-18(16)23-12-6-2/h7-8,10-11,15,17H,5-6,9,12-14H2,1-4H3/t15-,17-/m1/s1
• InChIKey: PWBOQZHXJOSFKP-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-(2-propoxybenzoyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10179879
• LogD (pH = 7.4): 1.6699538
• Log P: 3.3282046
• Molar Refractivity: 94.8697 cm^3
• Polarizability: 36.736637 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7