(3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 579409
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nccnc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H31N5O2/c1-14(2)15-12-25(13-16(15)23(3)4)20(27)18-17(21-8-9-22-18)19(26)24-10-6-5-7-11-24/h8-9,14-16H,5-7,10-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: IMBUDOUKHGUULD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2998564
• LogD (pH = 7.4): -0.7394064
• Log P: 0.9337103
• Molar Refractivity: 105.0375 cm^3
• Polarizability: 40.085926 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.5
• LOG S: -2.81
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4