(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 444696
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C15H21N3O/c1-17(2)14-10-18(9-13(14)11-3-4-11)15(19)12-5-7-16-8-6-12/h5-8,11,13-14H,3-4,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LHTNNSFOSKTKBS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-isonicotinoyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4684527
• LogD (pH = 7.4): -0.90478855
• Log P: 0.7675976
• Molar Refractivity: 75.1224 cm^3
• Polarizability: 28.90378 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.32
• LOG S: -2.13
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3