3-(5-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 326225
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCN1[C@@H]3C[C@H](C1)CC3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H28N4O3/c24-18(6-9-21-12-14-2-4-16(21)10-14)22-7-1-8-23-17(13-22)11-15(20-23)3-5-19(25)26/h11,14,16H,1-10,12-13H2,(H,25,26)/t14-,16+/m1/s1
• InChIKey: PIOCEQDTRUSWHD-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-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: 3.6440787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4715397
• LogD (pH = 7.4): -2.4683197
• Log P: -2.4673705
• 摩尔折射率: 108.7146 cm^3
• 极化性: 37.69142 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.29
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6