1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 602842
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O3/c18-14-9-19(8-13(14)12-3-4-12)17(20)6-2-11-1-5-15-16(7-11)22-10-21-15/h1,5,7,12-14H,2-4,6,8-10,18H2/t13-,14+/m1/s1
• InChIKey: SUWPGYMMSGNQQG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7614083
• LogD (pH = 7.4): -0.7572005
• Log P: 1.2176093
• Molar Refractivity: 81.6293 cm^3
• Polarizability: 32.489025 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.02
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4