9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 426482
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C20H32N6O2/c1-24-12-15(21)10-17(24)19(28)25-8-5-20(6-9-25)4-2-18(27)26(13-20)7-3-16-11-22-14-23-16/h11,14-15,17H,2-10,12-13,21H2,1H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: BVUJUMUNFZUFIM-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4S)-4-amino-1-methyl-L-prolyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5962405
• LogD (pH = 7.4): -3.5232008
• Log P: -1.5192323
• Molar Refractivity: 106.8567 cm^3
• Polarizability: 41.74808 Å^3
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -2.43
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 4