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

• ChemBase ID: 855035
• Molecular Formular: C14H27N3O
• Molecular Mass: 253.38368
• Monoisotopic Mass: 253.2154125
• SMILES: N1(C(CN(CC(=O)N)CCC1)C(C)C)CC1CC1
• Canonical SMILES: NC(=O)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C14H27N3O/c1-11(2)13-9-16(10-14(15)18)6-3-7-17(13)8-12-4-5-12/h11-13H,3-10H2,1-2H3,(H2,15,18)
• InChIKey: RBVAQSWEFLCDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.624744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.674258
• LogD (pH = 7.4): -1.8628119
• Log P: 0.852937
• Molar Refractivity: 74.1668 cm^3
• Polarizability: 29.319347 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.18
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5