(3R,4S)-1-(1,3-benzothiazol-2-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 622768
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)nc2c(s1)cccc2
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H19N3S/c1-2-5-10-8-17(9-11(10)15)14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,10-11H,2,5,8-9,15H2,1H3/t10-,11-/m0/s1
• InChIKey: FZBNOUSLHUAGMX-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1,3-benzothiazol-2-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1,3-benzothiazol-2-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(1,3-benzothiazol-2-yl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41146192
• LogD (pH = 7.4): 1.0599684
• Log P: 3.4254446
• Molar Refractivity: 75.1654 cm^3
• Polarizability: 30.454132 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -2.43
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3