9-[4-(1H-imidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 759326
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1cncc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCCn1cncc1
• InChI: InChI=1S/C21H32N4O3/c26-19(4-1-10-23-13-9-22-17-23)24-11-7-21(8-12-24)6-5-20(27)25(16-21)15-18-3-2-14-28-18/h9,13,17-18H,1-8,10-12,14-16H2
• InChIKey: RNMFQPNIXYZOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(1H-imidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[4-(imidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-(1H-imidazol-1-yl)butanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5072138
• LogD (pH = 7.4): -0.04304728
• Log P: 0.025650997
• Molar Refractivity: 106.4809 cm^3
• Polarizability: 41.240158 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -3.37
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6