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

• ChemBase编号: 612036
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: [C@@]12([C@H](CN(C1)Cc1ncc(cc1)CC)CCN(C2)C)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-3-13-4-5-15(18-8-13)10-20-9-14-6-7-19(2)11-17(14,12-20)16(21)22/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: FEUQXBOBQGVIER-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.701686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0444024
• LogD (pH = 7.4): -1.5510128
• Log P: -1.3853858
• 摩尔折射率: 85.9332 cm^3
• 极化性: 33.553677 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4