(3S,4R)-N,N-dimethyl-4-propyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine

• ChemBase ID: 496499
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1cnccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H23N3O2S/c1-4-6-12-10-17(11-14(12)16(2)3)20(18,19)13-7-5-8-15-9-13/h5,7-9,12,14H,4,6,10-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: QVMPTBNIGHCXAX-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-propyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-propyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-propyl-1-(3-pyridinylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5042535
• LogD (pH = 7.4): 0.26985455
• Log P: 1.1442636
• Molar Refractivity: 80.0565 cm^3
• Polarizability: 32.0809 Å^3
• Polar Surface Area: 53.51 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: 1.97
• LOG S: -2.04
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4