(3R,4S)-N,N-dimethyl-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-amine

• ChemBase ID: 474102
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)c1ccncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1ccncc1
• InChI: InChI=1S/C14H23N3/c1-4-5-12-10-17(11-14(12)16(2)3)13-6-8-15-9-7-13/h6-9,12,14H,4-5,10-11H2,1-3H3/t12-,14-/m0/s1
• InChIKey: GGXIDYCGWLHIOO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-N,N-dimethyl-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-N,N-dimethyl-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-N,N-dimethyl-4-propyl-1-(4-pyridinyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1370113
• LogD (pH = 7.4): -0.6230031
• Log P: 2.1989245
• Molar Refractivity: 72.5338 cm^3
• Polarizability: 27.955303 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.02
• LOG S: -1.62
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4