9-(2-hydroxybutanoyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 835246
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)CCCn1cncc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)O
• InChI: InChI=1S/C19H30N4O3/c1-2-16(24)18(26)22-11-6-19(7-12-22)5-4-17(25)23(14-19)10-3-9-21-13-8-20-15-21/h8,13,15-16,24H,2-7,9-12,14H2,1H3
• InChIKey: NVTDSRZCRAJBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxybutanoyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-hydroxybutanoyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-hydroxybutanoyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99030393
• LogD (pH = 7.4): -0.5261334
• Log P: -0.45746762
• Molar Refractivity: 98.9474 cm^3
• Polarizability: 38.2184 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.25
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6