(3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 586885
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H25N3OS/c1-5-6-14-10-21(11-16(14)20(3)4)18(22)13-7-8-17-15(9-13)19-12(2)23-17/h7-9,14,16H,5-6,10-11H2,1-4H3/t14-,16-/m1/s1
• InChIKey: AYZZLEGERUMLNH-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35674202
• LogD (pH = 7.4): 1.2115828
• Log P: 2.869836
• Molar Refractivity: 94.6453 cm^3
• Polarizability: 37.588303 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.18
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4