6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 588598
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18-12-25(9-3-8-24(18)11-14-4-5-14)21(28)15-6-7-16-17(10-15)23-20(27)19(26)22-16/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LEBKRZNYKKKOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4451756
• LogD (pH = 7.4): -0.108614735
• Log P: 1.5493867
• Molar Refractivity: 110.0789 cm^3
• Polarizability: 40.69316 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.14
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4