1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 640075
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-22-11-8-20(7-6-18(22)26)15-24(13-12-23(20)2)19(27)17-5-4-16(28-17)14-25-10-3-9-21-25/h3-5,9-10H,6-8,11-15H2,1-2H3
• InChIKey: IKMVHORGMJNQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.24
• LOG S: -3.52
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.1159983
• LogD (pH = 7.4): -0.5278224
• Log P: -0.2330239
• Molar Refractivity: 116.3751 cm^3
• Polarizability: 39.776768 Å^3
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0