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

• ChemBase编号: 862943
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-4-13-12(14(17)20(3)18-13)8-21-7-11-5-6-19(2)9-16(11,10-21)15(22)23/h11H,4-10H2,1-3H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: SCUAFSWJNYOSSP-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.671068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3529716
• LogD (pH = 7.4): -1.8213964
• Log P: -1.631768
• 摩尔折射率: 101.8978 cm^3
• 极化性: 34.968246 Å^3
• 极化表面积: 61.6 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: 1.99
• LOG S: -5.46
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4