8-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 866084
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1c(ccc(c1)Cl)C)CC2)CC1OCCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C21H27ClN2O3/c1-15-4-5-16(22)11-18(15)20(26)23-8-6-21(7-9-23)12-19(25)24(14-21)13-17-3-2-10-27-17/h4-5,11,17H,2-3,6-10,12-14H2,1H3
• InChIKey: UZTONYNPPJSRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(5-chloro-2-methylbenzoyl)-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2472675
• LogD (pH = 7.4): 2.247268
• Log P: 2.247268
• Molar Refractivity: 105.5916 cm^3
• Polarizability: 40.476868 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.48
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3