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

• ChemBase编号: 644543
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-12-11-20(8-6-18(12,23)7-9-24-2)16-14(17(21)22)10-13-4-3-5-15(13)19-16/h10,12,23H,3-9,11H2,1-2H3,(H,21,22)/t12-,18-/m1/s1
• InChIKey: UUCGIDCBNIFACG-KZULUSFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.66795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40453756
• LogD (pH = 7.4): -0.7428888
• Log P: -0.3991457
• 摩尔折射率: 92.296 cm^3
• 极化性: 34.734077 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5