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

• ChemBase编号: 343631
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@]12([C@H](CN(C1)Cc1ccc(Cn3nccc3)cc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-22-10-7-18-13-23(15-20(18,14-22)19(25)26)11-16-3-5-17(6-4-16)12-24-9-2-8-21-24/h2-6,8-9,18H,7,10-15H2,1H3,(H,25,26)/t18-,20-/m0/s1
• InChIKey: DATJHODAUAKVIZ-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.86971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.470639
• LogD (pH = 7.4): -1.7061695
• Log P: -1.0570047
• 摩尔折射率: 112.4861 cm^3
• 极化性: 39.00725 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.32
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5