methyl 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 705604
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: c12c(c(cc(=O)n1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H32N2O4S/c1-26(2)18-7-6-17(20(26)13-18)15-27-9-8-21-24(25(30)31-3)22(14-23(29)28(21)11-10-27)32-16-19-5-4-12-33-19/h4-6,12,14,18,20H,7-11,13,15-16H2,1-3H3/t18-,20-/m0/s1
• InChIKey: IGFZEAXUZDIWBQ-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-7-oxo-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9156426
• LogD (pH = 7.4): 2.6476457
• Log P: 3.197799
• 摩尔折射率: 132.078 cm^3
• 极化性: 50.057102 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.57
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6