1-(adamantane-1-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 575680
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12(C(=O)N3CCC(=O)N(CC3)CCN3CCCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1CCN(CCN1CCN1CCCC1)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H35N3O2/c26-20-3-6-25(10-9-24(20)8-7-23-4-1-2-5-23)21(27)22-14-17-11-18(15-22)13-19(12-17)16-22/h17-19H,1-16H2
• InChIKey: DLSNSEKOPNSQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(adamantane-1-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-(1-adamantylcarbonyl)-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -0.97

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3052796
• LogD (pH = 7.4): 0.43182442
• Log P: 1.6285084
• Molar Refractivity: 105.9946 cm^3
• Polarizability: 41.549747 Å^3
• Polar Surface Area: 43.86 Å^2