methyl (2S)-1-{3-[(4-ethylphenyl)methyl]-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: 349836
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)CC)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C26H33N3O5/c1-4-18-7-9-19(10-8-18)17-27-13-11-20-24(22(33-2)16-23(30)28(20)15-14-27)25(31)29-12-5-6-21(29)26(32)34-3/h7-10,16,21H,4-6,11-15,17H2,1-3H3/t21-/m0/s1
• InChIKey: YSXAYMLXFPKTNY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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-(4-ethylbenzyl)-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): -0.3328968
• LogD (pH = 7.4): 1.3237343
• Log P: 1.7062535
• 摩尔折射率: 131.5811 cm^3
• 极化性: 49.827606 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.45
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4