methyl (2S)-1-[9-methoxy-7-oxo-3-(quinolin-7-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 331937
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2ncccc2cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C27H30N4O5/c1-35-23-16-24(32)30-14-13-29(17-18-7-8-19-5-3-10-28-20(19)15-18)12-9-21(30)25(23)26(33)31-11-4-6-22(31)27(34)36-2/h3,5,7-8,10,15-16,22H,4,6,9,11-14,17H2,1-2H3/t22-/m0/s1
• InChIKey: WNBAFAXMSWSFDJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1047409
• LogD (pH = 7.4): 0.541136
• Log P: 0.9059181
• Molar Refractivity: 135.8602 cm^3
• Polarizability: 52.82093 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.77
• LOG S: -3.06
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4