(3R,4S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 315631
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H24N2O3/c1-11-10-19(8-7-17(11,2)21)16(20)13-9-12-5-4-6-14(12)18-15(13)22-3/h9,11,21H,4-8,10H2,1-3H3/t11-,17+/m1/s1
• InChIKey: JJIXLNNXQXTZCX-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4493812
• LogD (pH = 7.4): 1.4499067
• Log P: 1.4499134
• 摩尔折射率: 84.7859 cm^3
• 极化性: 32.22851 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.07
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2