N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 569288
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c1-23-19-16(11-15-3-2-4-17(15)21-19)18(22)20-8-7-14-10-12-5-6-13(14)9-12/h5-6,11-14H,2-4,7-10H2,1H3,(H,20,22)/t12-,13+,14-/m1/s1
• InChIKey: NAZLNITUDDUIHG-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9324512
• LogD (pH = 7.4): 2.9329906
• Log P: 2.9329977
• 摩尔折射率: 91.3439 cm^3
• 极化性: 34.302746 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.01
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5