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

• ChemBase编号: 540505
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: [C@]12(CN(C(=O)Cc3nc(sc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C15H21N3O3S/c1-10-16-12(7-22-10)5-13(19)18-6-11-3-4-17(2)8-15(11,9-18)14(20)21/h7,11H,3-6,8-9H2,1-2H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: WAWKOYAPSDTJOA-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.657599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6580346
• LogD (pH = 7.4): -2.6557107
• Log P: -2.6527092
• 摩尔折射率: 82.6277 cm^3
• 极化性: 31.99624 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3