(3aS,7aR)-2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 471860
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-5-22-15(8-14(19-22)12(2)3)16(23)21-9-13-6-7-20(4)10-18(13,11-21)17(24)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: BOFFZGCFDSFNIS-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0442939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7209485
• LogD (pH = 7.4): -1.7249968
• Log P: -1.720223
• 摩尔折射率: 106.6216 cm^3
• 极化性: 36.22125 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4