(3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 519396
• Molecular Formular: C18H31N3
• Molecular Mass: 289.45884
• Monoisotopic Mass: 289.25179801
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(ccc1)CCN)N(C)C)C(C)C
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H31N3/c1-14(2)17-12-21(13-18(17)20(3)4)11-16-7-5-6-15(10-16)8-9-19/h5-7,10,14,17-18H,8-9,11-13,19H2,1-4H3/t17-,18+/m0/s1
• InChIKey: SUSJPOYVISIWKL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[3-(2-aminoethyl)benzyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5511956
• LogD (pH = 7.4): -2.5102525
• Log P: 2.50683
• Molar Refractivity: 91.9808 cm^3
• Polarizability: 36.26877 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -2.07
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6