(3R,4S)-4-cyclopropyl-1-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-amine

• ChemBase ID: 543501
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cccc(c1C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O2/c1-10-12(4-3-5-15(10)20-2)16(19)18-8-13(11-6-7-11)14(17)9-18/h3-5,11,13-14H,6-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CFSBYIDBZYZSJW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(3-methoxy-2-methylbenzoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4535825
• LogD (pH = 7.4): -0.44908464
• Log P: 1.5253918
• Molar Refractivity: 78.7144 cm^3
• Polarizability: 30.40183 Å^3
• Polar Surface Area: 55.56 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: 1.54
• LOG S: -2.52
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3