1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 555522
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-13-10-14(2)22(19-13)9-5-6-18(23)21-11-16(15-7-8-15)17(12-21)20(3)4/h10,15-17H,5-9,11-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: OBALPNQVORPHQE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1463568
• LogD (pH = 7.4): -0.5827355
• Log P: 1.0901359
• Molar Refractivity: 104.2067 cm^3
• Polarizability: 35.876583 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6