(3S,4R)-1-(3-methoxybenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 524057
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-12(2)15-10-18(11-16(15)17(3)4)22(19,20)14-8-6-7-13(9-14)21-5/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: RBNJOGKKZNAGHS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-methoxybenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-1-(3-methoxybenzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-1-[(3-methoxyphenyl)sulfonyl]-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6519416
• LogD (pH = 7.4): 1.1208267
• Log P: 2.0467153
• Molar Refractivity: 88.6242 cm^3
• Polarizability: 35.491817 Å^3
• Polar Surface Area: 49.85 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: 3.23
• LOG S: -3.33
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4