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

• ChemBase编号: 668957
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@]12(CN(C(=O)c3cc4c(OCCO4)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-19-5-4-13-9-20(11-18(13,10-19)17(22)23)16(21)12-2-3-14-15(8-12)25-7-6-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: ZFELLMWFLBYURE-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7296422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2869875
• LogD (pH = 7.4): -2.2917612
• Log P: -2.286719
• 摩尔折射率: 90.2566 cm^3
• 极化性: 34.695377 Å^3
• 极化表面积: 79.31 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: 1.54
• LOG S: -3.04
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2