(3S,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 685688
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(cn(n1)C)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-21(2)16-11-23(18(24)17-15(19)10-22(3)20-17)9-14(16)12-5-7-13(25-4)8-6-12/h5-8,10,14,16H,9,11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: AJFBVICRLDRVRK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7661161
• LogD (pH = 7.4): 0.9847016
• Log P: 2.111296
• Molar Refractivity: 109.8263 cm^3
• Polarizability: 37.63139 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -2.66
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4