(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 493048
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(oc1C)C(C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C16H24N2O2/c1-9(2)15-6-12(10(3)20-15)16(19)18-7-13(11-4-5-11)14(17)8-18/h6,9,11,13-14H,4-5,7-8,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: YMFMRGWGPDYMDS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(5-isopropyl-2-methyl-3-furoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3824692
• LogD (pH = 7.4): -0.3779711
• Log P: 1.596505
• Molar Refractivity: 79.0184 cm^3
• Polarizability: 30.204847 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.03
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 3