(3aS,7aR)-2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 347823
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12(CN(C(=O)c3cc(c(cc3)OC)CC=C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-5-14-10-15(6-7-17(14)26-3)18(23)22-11-16-8-9-21(2)12-20(16,13-22)19(24)25/h4,6-7,10,16H,1,5,8-9,11-13H2,2-3H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: GXPMYGZHHXDLQS-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(3-allyl-4-methoxybenzoyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9928565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8594838
• LogD (pH = 7.4): -0.8636662
• Log P: -0.8588653
• 摩尔折射率: 100.0497 cm^3
• 极化性: 38.124874 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5