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

• ChemBase编号: 702616
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(n3nc(cc3C)C)ccc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1cccc(c1)n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C21H28N4O2/c1-15-9-16(2)25(22-15)19-6-4-5-17(10-19)11-24-12-18-7-8-23(3)13-21(18,14-24)20(26)27/h4-6,9-10,18H,7-8,11-14H2,1-3H3,(H,26,27)/t18-,21-/m0/s1
• InChIKey: HPGBFKUJCZAGMU-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.450223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2052526
• LogD (pH = 7.4): -1.4399475
• Log P: -0.7922715
• 摩尔折射率: 107.073 cm^3
• 极化性: 41.447845 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: 2.98
• LOG S: -6.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4