1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 688646
• Molecular Formular: C17H32N4O
• Molecular Mass: 308.46218
• Monoisotopic Mass: 308.25761166
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCC2(CC1)CCNCC2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H32N4O/c1-19-9-2-10-20(14-13-19)15-16(22)21-11-5-17(6-12-21)3-7-18-8-4-17/h18H,2-15H2,1H3
• InChIKey: BFFGBKLBQMVRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• Synonyms: 3-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.7471285
• LogD (pH = 7.4): -4.5330315
• Log P: -0.4868703
• Molar Refractivity: 90.9997 cm^3
• Polarizability: 35.643394 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.0
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2