8-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 549397
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CCC(=O)NCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H27N3O5/c1-28-15-4-2-14(3-5-15)13-21-17(24)6-9-23-10-7-20(8-11-23)16(19(26)27)12-18(25)22-20/h2-5,16H,6-13H2,1H3,(H,21,24)(H,22,25)(H,26,27)
• InChIKey: RAYSBURLUSMZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7538407
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2871635
• LogD (pH = 7.4): -3.2919123
• Log P: -3.2831059
• Molar Refractivity: 102.2632 cm^3
• Polarizability: 39.838585 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.99
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7