1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 437752
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-12(2)14-10-20(11-15(14)19)18(21)8-6-13-5-7-16(22-3)17(9-13)23-4/h5,7,9,12,14-15H,6,8,10-11,19H2,1-4H3/t14-,15+/m1/s1
• InChIKey: NHODJGFXIOSSEP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2363303
• LogD (pH = 7.4): -0.23260571
• Log P: 1.7427591
• Molar Refractivity: 90.591 cm^3
• Polarizability: 35.783936 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.48
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6