methyl (2S)-1-{3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate

• ChemBase ID: 388107
• Molecular Formular: C25H33N3O6
• Molecular Mass: 471.54602
• Monoisotopic Mass: 471.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1=CCCCC1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H33N3O6/c1-33-20-16-22(30)27-14-13-26(21(29)15-17-7-4-3-5-8-17)12-10-18(27)23(20)24(31)28-11-6-9-19(28)25(32)34-2/h7,16,19H,3-6,8-15H2,1-2H3/t19-/m0/s1
• InChIKey: PBAPOCZTSZRWIO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(1-cyclohexen-1-ylacetyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14720593
• LogD (pH = 7.4): 0.14720888
• Log P: 0.14720893
• Molar Refractivity: 128.2248 cm^3
• Polarizability: 48.28864 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.3
• LOG S: -3.72
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4