9-(pyrimidin-2-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 552441
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncccn1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ncccn2)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c25-17-4-2-16(3-5-17)24-15-20(7-6-19(24)26)8-12-23(13-9-20)14-18-21-10-1-11-22-18/h1,10-11,16-17,25H,2-9,12-15H2/t16-,17-
• InChIKey: BTGBNRURYLFNBI-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(pyrimidin-2-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(pyrimidin-2-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(trans-4-hydroxycyclohexyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2616237
• LogD (pH = 7.4): 0.7162545
• Log P: 0.76620895
• Molar Refractivity: 100.6215 cm^3
• Polarizability: 39.17498 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.45
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3