1-(cyclopropylmethyl)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 325374
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(CN(c2ncc(C(=O)N3CCOCC3)cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)20-16-26(9-3-8-25(20)15-18-4-5-18)21-7-6-19(14-23-21)22(27)24-10-12-28-13-11-24/h6-7,14,17-18,20H,3-5,8-13,15-16H2,1-2H3
• InChIKey: DADSVHRFFUILFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9391429
• LogD (pH = 7.4): -0.052504953
• Log P: 2.5292935
• Molar Refractivity: 112.8614 cm^3
• Polarizability: 42.89991 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.53
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5