methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 727867
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C24H29N3O6S/c1-16(28)26-9-3-6-19(26)23(30)25-10-7-18-22(24(31)32-2)20(15-21(29)27(18)12-11-25)33-13-8-17-5-4-14-34-17/h4-5,14-15,19H,3,6-13H2,1-2H3/t19-/m0/s1
• InChIKey: IJBUBJJJWTZPHW-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-acetyl-L-prolyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.14
• 极化表面积: 98.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4100337
• LogD (pH = 7.4): 0.41003373
• Log P: 0.41003373
• 摩尔折射率: 127.9654 cm^3
• 极化性: 48.268253 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7