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

• ChemBase编号: 482524
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: [C@@]12([C@H](CN(C1)Cc1cnc(c3sccc3)nc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1cnc(nc1)c1cccs1)C(=O)O
• InChI: InChI=1S/C18H22N4O2S/c1-21-5-4-14-10-22(12-18(14,11-21)17(23)24)9-13-7-19-16(20-8-13)15-3-2-6-25-15/h2-3,6-8,14H,4-5,9-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: XZBMYSIWMVDSCS-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.576633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3807862
• LogD (pH = 7.4): -1.6850898
• Log P: -1.2898594
• 摩尔折射率: 107.9354 cm^3
• 极化性: 38.013958 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.47
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4