(3R,4S)-4-(3-methoxyphenyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-amine

• ChemBase ID: 755918
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)c1cccc(c1)OC)N)\C
• InChI: InChI=1S/C16H24N2O/c1-4-12(2)9-18-10-15(16(17)11-18)13-6-5-7-14(8-13)19-3/h4-8,15-16H,9-11,17H2,1-3H3/b12-4+/t15-,16+/m1/s1
• InChIKey: COEAGCMLXDBALL-WVYBSRFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(3-methoxyphenyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(3-methoxyphenyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8182898
• LogD (pH = 7.4): 0.23249254
• Log P: 2.1580899
• Molar Refractivity: 80.5973 cm^3
• Polarizability: 31.458122 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -2.36
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4