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

• ChemBase ID: 555385
• Molecular Formular: C14H26N2O
• Molecular Mass: 238.36904
• Monoisotopic Mass: 238.20451346
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C14H26N2O/c1-10(2)7-14(17)16-8-12(11(3)4)13(9-16)15(5)6/h7,11-13H,8-9H2,1-6H3/t12-,13+/m1/s1
• InChIKey: JHBTUAZMXCPNHB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.252481
• LogD (pH = 7.4): 0.30794248
• Log P: 1.9811108
• Molar Refractivity: 73.0142 cm^3
• Polarizability: 28.287449 Å^3
• Polar Surface Area: 23.55 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 1.7
• LOG S: -2.39
• Polar Surface Area: 23.55 Å^2