methyl (2S)-1-[3-(3-chlorothiophene-2-carbonyl)-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: 336025
• 分子式: C22H24ClN3O6S
• 平均质量: 493.96046
• 单一同位素质量: 493.10743418
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccs1)Cl)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)c1sccc1Cl
• InChI: InChI=1S/C22H24ClN3O6S/c1-31-16-12-17(27)25-10-9-24(21(29)19-13(23)6-11-33-19)8-5-14(25)18(16)20(28)26-7-3-4-15(26)22(30)32-2/h6,11-12,15H,3-5,7-10H2,1-2H3/t15-/m0/s1
• InChIKey: NHTHXZMVGMPLCO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-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-[(3-chloro-2-thienyl)carbonyl]-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): 0.6217827
• LogD (pH = 7.4): 0.62178516
• Log P: 0.6217852
• 摩尔折射率: 123.9627 cm^3
• 极化性: 46.467644 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.83
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3