6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 392546
• Molecular Formular: C21H30N4O4S
• Molecular Mass: 434.5523
• Monoisotopic Mass: 434.19877646
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)CCCN2C(=O)CCC2)nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C21H30N4O4S/c1-15-22-18(14-30-15)21(28)25-11-17(29-13-16-5-6-16)10-24(20(27)12-25)9-3-8-23-7-2-4-19(23)26/h14,16-17H,2-13H2,1H3
• InChIKey: DDHZPALVKBSSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.43341
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28831866
• LogD (pH = 7.4): -0.28831568
• Log P: -0.28831565
• Molar Refractivity: 112.6448 cm^3
• Polarizability: 43.218525 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -1.75
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8