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

• ChemBase编号: 741759
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3ccn(c3ccc1)CC)CCN(C2)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-3-23-10-8-17-15(5-4-6-18(17)23)11-22-12-16-7-9-21(2)13-20(16,14-22)19(24)25/h4-6,8,10,16H,3,7,9,11-14H2,1-2H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: PEVUGWMMJHCHKT-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.905445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9981768
• LogD (pH = 7.4): -1.2284058
• Log P: -0.52949005
• 摩尔折射率: 99.7019 cm^3
• 极化性: 39.664993 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.33
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4