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

• ChemBase编号: 545943
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)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](N1)C2
• InChI: InChI=1S/C19H18N4O2/c1-25-19(24)11-4-2-3-10(7-11)16-13(9-20)18(21)23-15-8-12-5-6-14(22-12)17(15)16/h2-4,7,12,14,22H,5-6,8H2,1H3,(H2,21,23)/t12-,14+/m0/s1
• InChIKey: ZYIDWQQMFOFAIA-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.50829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0449703
• LogD (pH = 7.4): -0.46429488
• Log P: 2.1812959
• 摩尔折射率: 94.6593 cm^3
• 极化性: 36.96707 Å^3
• 极化表面积: 101.03 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: 2
• Log P: 2.41
• LOG S: -2.95
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 3