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

• ChemBase编号: 686604
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: [C@]12(CN(C(=O)c3nc(sc3)c3ccncc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1csc(n1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C18H20N4O3S/c1-21-7-4-13-8-22(11-18(13,10-21)17(24)25)16(23)14-9-26-15(20-14)12-2-5-19-6-3-12/h2-3,5-6,9,13H,4,7-8,10-11H2,1H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: XFIGVBRBVSRVTA-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.0009985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9526646
• LogD (pH = 7.4): -1.9531618
• Log P: -1.9486116
• 摩尔折射率: 107.0803 cm^3
• 极化性: 37.53991 Å^3
• 极化表面积: 86.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 86.63 Å^2