(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 600843
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)16-12-23(11-14(16)13-5-6-13)17-10-19-9-15(20-17)18(24)22-7-3-4-8-22/h9-10,13-14,16H,3-8,11-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: JTMMRHUQJVGKAH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2779472
• LogD (pH = 7.4): -0.8433429
• Log P: 1.0440744
• Molar Refractivity: 94.8766 cm^3
• Polarizability: 35.802155 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -2.04
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4