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

• ChemBase ID: 412001
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(CN(C(=O)CCc2cnccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)19-15-23(12-4-11-22(19)14-18-6-7-18)20(24)9-8-17-5-3-10-21-13-17/h3,5,10,13,16,18-19H,4,6-9,11-12,14-15H2,1-2H3
• InChIKey: FSFLPAJYYOSIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0386003
• LogD (pH = 7.4): 0.22282769
• Log P: 2.4700267
• Molar Refractivity: 97.6972 cm^3
• Polarizability: 38.336296 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -2.87
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6