1-[(3R,5S)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 671281
• Molecular Formular: C20H30N6O3
• Molecular Mass: 402.4906
• Monoisotopic Mass: 402.23793885
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H30N6O3/c27-18(24-5-2-6-26(8-7-24)20-22-3-1-4-23-20)16-13-17(15-21-14-16)19(28)25-9-11-29-12-10-25/h1,3-4,16-17,21H,2,5-15H2/t16-,17+/m1/s1
• InChIKey: FTOKEHPWXQWNMO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3R,5S)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[(3R*,5S*)-5-(morpholin-4-ylcarbonyl)piperidin-3-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.006506
• LogD (pH = 7.4): -2.5280461
• Log P: -0.9694146
• Molar Refractivity: 109.3372 cm^3
• Polarizability: 41.645084 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.3
• LOG S: -3.7
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3