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

• ChemBase编号: 345499
• 分子式: C25H28FN3O6
• 平均质量: 485.5047232
• 单一同位素质量: 485.19621385
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(F)cccc1)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)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O6/c1-34-20-15-22(31)28-13-12-27(21(30)14-16-6-3-4-7-17(16)26)11-9-18(28)23(20)24(32)29-10-5-8-19(29)25(33)35-2/h3-4,6-7,15,19H,5,8-14H2,1-2H3/t19-/m0/s1
• InChIKey: DNORIOZOHXPFQP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[2-(2-fluorophenyl)acetyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[2-(2-fluorophenyl)acetyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({3-[(2-fluorophenyl)acetyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22772396
• LogD (pH = 7.4): 0.22772643
• Log P: 0.22772646
• 摩尔折射率: 126.5358 cm^3
• 极化性: 47.52362 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4