2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 499565
• Molecular Formular: C16H31N3O
• Molecular Mass: 281.43684
• Monoisotopic Mass: 281.24671263
• SMILES: N1(C(CN(CC(=O)N(C)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)CC(=O)N(C)C)C
• InChI: InChI=1S/C16H31N3O/c1-13(2)15-11-18(12-16(20)17(3)4)8-5-9-19(15)10-14-6-7-14/h13-15H,5-12H2,1-4H3
• InChIKey: HZZZADFOWORUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2894118
• LogD (pH = 7.4): -1.4206681
• Log P: 1.3002892
• Molar Refractivity: 83.9602 cm^3
• Polarizability: 33.00592 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -2.79
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5