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

• ChemBase ID: 692034
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C12H24N2O2/c1-4-16-6-5-12(15)14-7-10(9(2)3)11(13)8-14/h9-11H,4-8,13H2,1-3H3/t10-,11+/m1/s1
• InChIKey: OQGIDACHZPGZMS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.780197
• LogD (pH = 7.4): -1.7764722
• Log P: 0.19889233
• Molar Refractivity: 64.2431 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -1.6
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5