(3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 721913
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1noc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-19-7-6-11-8-20(10-17(11,9-19)16(22)23)15(21)14-12-4-2-3-5-13(12)24-18-14/h11H,2-10H2,1H3,(H,22,23)/t11-,17-/m0/s1
• InChIKey: XOCSJJFQQZXIRV-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.396503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8340652
• LogD (pH = 7.4): -1.8383682
• Log P: -1.83233
• 摩尔折射率: 87.8829 cm^3
• 极化性: 32.8951 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2