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

• ChemBase ID: 446269
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O/c1-13(2)15-11-19(12-16(15)18(3)4)17(20)10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RUDIJYRFBSSWKU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-phenylethanone
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(phenylacetyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8046498
• LogD (pH = 7.4): 0.7555321
• Log P: 2.4291613
• Molar Refractivity: 83.1329 cm^3
• Polarizability: 32.60843 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4