9-(6-aminopyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 397921
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2ccc(nc2)N)CCC1=O
• InChI: InChI=1S/C21H30N4O3/c22-18-6-1-15(13-23-18)20(28)24-11-9-21(10-12-24)8-7-19(27)25(14-21)16-2-4-17(26)5-3-16/h1,6,13,16-17,26H,2-5,7-12,14H2,(H2,22,23)/t16-,17-
• InChIKey: ZPMFGWOWZNXVEV-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-aminopyridin-3-yl)carbonyl]-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06869622
• LogD (pH = 7.4): 0.11324949
• Log P: 0.116192736
• Molar Refractivity: 107.6326 cm^3
• Polarizability: 40.698654 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.53
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 2