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

• ChemBase编号: 861332
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(c(c1)OC)OCO3)CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(CN2C[C@H]3[C@@](C2)(CN(CC3)C)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C18H24N2O5/c1-19-4-3-13-8-20(10-18(13,9-19)17(21)22)7-12-5-14(23-2)16-15(6-12)24-11-25-16/h5-6,13H,3-4,7-11H2,1-2H3,(H,21,22)/t13-,18-/m0/s1
• InChIKey: UGRGGIMKNBFISE-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.049758
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6792533
• LogD (pH = 7.4): -2.0434163
• Log P: -1.7393997
• 摩尔折射率: 91.2002 cm^3
• 极化性: 35.872204 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.68
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4