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

• ChemBase编号: 616702
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: [C@]12(CN(C(=O)C3(CC3)c3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C1(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-20-10-7-15-11-21(13-19(15,12-20)17(23)24)16(22)18(8-9-18)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: WDTCNELEYVPQLX-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4676652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1861011
• LogD (pH = 7.4): -1.1879914
• Log P: -1.1839706
• 摩尔折射率: 90.6239 cm^3
• 极化性: 35.33154 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3