2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 398231
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-21(2)11-12-22-14-20(9-7-18(22)24)8-4-10-23(15-20)19(25)17-6-5-16(27-17)13-26-3/h5-6H,4,7-15H2,1-3H3
• InChIKey: YGPSAJADPUAJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6032456
• LogD (pH = 7.4): 0.15206814
• Log P: 1.2514311
• Molar Refractivity: 108.1981 cm^3
• Polarizability: 41.45153 Å^3
• Polar Surface Area: 53.09 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: 0.97
• LOG S: -2.9
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6