(1R,2S,9R)-11-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 591997
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N12[C@H]([C@H]3CN(c4nc(C(=O)N5CCCC5)cnc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-5-3-4-17-15-8-14(12-25(17)19)11-24(13-15)18-10-21-9-16(22-18)20(27)23-6-1-2-7-23/h9-10,14-15,17H,1-8,11-13H2/t14?,15?,17-/m0/s1
• InChIKey: GKLWZSPYAXBIDX-DQPZFDDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1S,5R,11aS)-3-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30566597
• LogD (pH = 7.4): 0.3056672
• Log P: 0.30566722
• Molar Refractivity: 102.1753 cm^3
• Polarizability: 38.46999 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -3.11
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2