9-[(1R,3S)-3-aminocyclohexanecarbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 609094
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H]1C[C@@H](N)CCC1)CC2)Cc1ccncc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c23-19-3-1-2-18(14-19)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-17-5-10-24-11-6-17/h5-6,10-11,18-19H,1-4,7-9,12-16,23H2/t18-,19+/m1/s1
• InChIKey: UXNZXOBTILMRMO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1R,3S)-3-aminocyclohexanecarbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1R,3S)-3-aminocyclohexanecarbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[(1R*,3S*)-3-aminocyclohexyl]carbonyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.70582
• LogD (pH = 7.4): -2.1939807
• Log P: 0.42830974
• Molar Refractivity: 108.4063 cm^3
• Polarizability: 42.490646 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -1.09
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3