(3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 576350
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(c2c(C(=O)N3CCCCC3)cccn2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-4-9-16-14-24(15-18(16)22(2)3)19-17(10-8-11-21-19)20(25)23-12-6-5-7-13-23/h8,10-11,16,18H,4-7,9,12-15H2,1-3H3/t16-,18-/m1/s1
• InChIKey: LAHRUZJDXYALTG-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[3-(1-piperidinylcarbonyl)-2-pyridinyl]-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.39167342
• LogD (pH = 7.4): 1.0631652
• Log P: 2.9417405
• Molar Refractivity: 103.8611 cm^3
• Polarizability: 39.254158 Å^3
• Polar Surface Area: 39.68 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: 1.45
• LOG S: -2.95
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5