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

• ChemBase编号: 434827
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(c2c3[C@@H]4N([C@H](Cc3nc(c2C#N)N)CC4)C)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C17H18N6O2/c1-23-8-3-4-12(23)14-11(5-8)21-16(19)9(6-18)13(14)10-7-20-22-15(10)17(24)25-2/h7-8,12H,3-5H2,1-2H3,(H2,19,21)(H,20,22)/t8-,12+/m0/s1
• InChIKey: BGKGPEMXNAHOPM-QPUJVOFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.093628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4426444
• LogD (pH = 7.4): 0.3237904
• Log P: 1.0543782
• 摩尔折射率: 93.2694 cm^3
• 极化性: 35.649456 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.68
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 3