ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

• ChemBase编号: 786304
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C(=O)OCC)N)C#N)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1[C@H]2CC[C@@H]1c1c(C2)nc(c(c1c1ccccc1OC)C#N)N
• InChI: InChI=1S/C21H22N4O3/c1-3-28-21(26)25-12-8-9-16(25)19-15(10-12)24-20(23)14(11-22)18(19)13-6-4-5-7-17(13)27-2/h4-7,12,16H,3,8-10H2,1-2H3,(H2,23,24)/t12-,16+/m0/s1
• InChIKey: CVOGLRNKQZSYSZ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• IUPAC传统名: ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• 别名: ethyl (5R*,8S*)-2-amino-3-cyano-4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 19.173311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6058524
• LogD (pH = 7.4): 2.6061847
• Log P: 2.606189
• 摩尔折射率: 105.0353 cm^3
• 极化性: 41.041664 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.74
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4