3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 772103
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2)14-4-3-13(17(19)9-14)11-21-7-8-22-16(12-21)10-15(20-22)5-6-18(23)24/h3,10,14,17H,4-9,11-12H2,1-2H3,(H,23,24)/t14-,17-/m0/s1
• InChIKey: WELSRJCIIFGAKW-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8261826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5633191
• LogD (pH = 7.4): -0.8997247
• Log P: -0.5740995
• 摩尔折射率: 105.1331 cm^3
• 极化性: 36.12696 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.05
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5