3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 608062
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCN(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H27N5O3/c1-19-15-12-14(4-7-20-15)16(24)22-8-5-18(6-9-22)13-23(17(25)26-18)11-10-21(2)3/h4,7,12H,5-6,8-11,13H2,1-3H3,(H,19,20)
• InChIKey: SJMXBAYUSCRJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-8-[2-(methylamino)isonicotinoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1763778
• LogD (pH = 7.4): -1.3326006
• Log P: -0.23531863
• Molar Refractivity: 100.5658 cm^3
• Polarizability: 37.513504 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.37
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5