ethyl 2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 783072
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CN1C[C@@H]3N([C@H](CC1)CC3)C)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)CN1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H29N5O2/c1-3-25-18(24)22-8-9-23-17(13-22)10-14(19-23)11-21-7-6-15-4-5-16(12-21)20(15)2/h10,15-16H,3-9,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QKUVGBUDZGIWPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6531343
• LogD (pH = 7.4): -1.3433855
• Log P: 0.74925184
• 摩尔折射率: 107.8734 cm^3
• 极化性: 37.531345 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.84
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4