1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 317531
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C27H29N3O4/c1-17-5-2-3-6-21(17)27(13-25(33)30(26(27)34)20-9-10-20)12-24(32)28-14-18-11-19(16-28)22-7-4-8-23(31)29(22)15-18/h2-8,18-20H,9-16H2,1H3
• InChIKey: WNVOICNEEPMADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.569576
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1197557
• LogD (pH = 7.4): 1.1197562
• Log P: 1.1197562
• Molar Refractivity: 128.7179 cm^3
• Polarizability: 48.511864 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.63
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 4