3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 396445
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2)15-5-4-14(18(20)10-15)12-22-8-3-9-23-17(13-22)11-16(21-23)6-7-19(24)25/h4,11,15,18H,3,5-10,12-13H2,1-2H3,(H,24,25)/t15-,18-/m0/s1
• InChIKey: YFZZSLCUQJLPHU-YJBOKZPZSA-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,8H-pyrazolo[1,5-a][1,4]diazepin-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.913482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55129075
• LogD (pH = 7.4): -0.71366405
• Log P: -0.5511482
• 摩尔折射率: 109.9985 cm^3
• 极化性: 37.967175 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: 3.13
• LOG S: -6.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5