methyl 3-[(1R,9S)-5-amino-4-cyano-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-3-yl]benzoate

• ChemBase编号: 585999
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N4O2/c1-24-13-6-7-16(24)18-15(9-13)23-19(22)14(10-21)17(18)11-4-3-5-12(8-11)20(25)26-2/h3-5,8,13,16H,6-7,9H2,1-2H3,(H2,22,23)/t13-,16+/m0/s1
• InChIKey: XPVXITLRWCRHEC-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1R,9S)-5-amino-4-cyano-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-trien-3-yl]benzoate
• IUPAC传统名: methyl 3-[(1R,9S)-5-amino-4-cyano-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-trien-3-yl]benzoate
• 别名: methyl 3-[(5R*,8S*)-2-amino-3-cyano-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-4-yl]benzoate

理论计算性质

JChem

• Acid pKa: 19.507587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.113592796
• LogD (pH = 7.4): 1.66001
• Log P: 2.5643437
• 摩尔折射率: 99.954 cm^3
• 极化性: 38.810314 Å^3
• 极化表面积: 92.24 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: 3.08
• LOG S: -3.63
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3