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

• ChemBase编号: 315282
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@]12(CN(C(=O)CCn3nc(c(c3C)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCn1nc(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-12-13(2)19-22(14(12)3)8-6-16(23)21-9-15-5-7-20(4)10-18(15,11-21)17(24)25/h15H,5-11H2,1-4H3,(H,24,25)/t15-,18-/m0/s1
• InChIKey: ZVGSRBCCEYFFSR-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.871078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.473587
• LogD (pH = 7.4): -2.4747615
• Log P: -2.4709609
• 摩尔折射率: 106.5128 cm^3
• 极化性: 36.35114 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4