(3S,4R)-N,N-dimethyl-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine

• ChemBase ID: 705342
• Molecular Formular: C13H23N3S
• Molecular Mass: 253.40682
• Monoisotopic Mass: 253.16126875
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1nccs1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1nccs1
• InChI: InChI=1S/C13H23N3S/c1-4-5-11-8-16(9-12(11)15(2)3)10-13-14-6-7-17-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: DQZLDYQFKZCEPD-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-propyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-propyl-1-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4822739
• LogD (pH = 7.4): -0.3107086
• Log P: 1.981909
• Molar Refractivity: 73.3402 cm^3
• Polarizability: 28.840385 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -2.36
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5