(3R,4S)-4-cyclopropyl-1-[3-(2-ethoxyethoxy)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 736291
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H26N2O3/c1-2-22-8-9-23-15-5-3-4-14(10-15)18(21)20-11-16(13-6-7-13)17(19)12-20/h3-5,10,13,16-17H,2,6-9,11-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: ZSCBQVPOIAYFSK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[3-(2-ethoxyethoxy)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[3-(2-ethoxyethoxy)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[3-(2-ethoxyethoxy)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6571714
• LogD (pH = 7.4): -0.6526736
• Log P: 1.3218029
• Molar Refractivity: 89.4653 cm^3
• Polarizability: 34.85579 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.62
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7