2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 607070
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C2CCC2)O)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-11-9-20(10-18(11,23)13-5-3-6-13)16-14(17(21)22)8-12-4-2-7-15(12)19-16/h8,11,13,23H,2-7,9-10H2,1H3,(H,21,22)/t11-,18+/m1/s1
• InChIKey: OJGAFWXJPDERPO-ZMZPIMSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6567085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7492295
• LogD (pH = 7.4): 0.39680368
• Log P: 0.7548997
• 摩尔折射率: 88.0647 cm^3
• 极化性: 33.295334 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.27
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3