2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 830746
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)cccn1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C22H31N3O/c1-25(20-7-3-2-4-8-20)22-18(6-5-11-23-22)15-24-21(26)14-19-13-16-9-10-17(19)12-16/h5-6,9-11,16-17,19-20H,2-4,7-8,12-15H2,1H3,(H,24,26)/t16-,17+,19+/m1/s1
• InChIKey: FUXTUMVORCSQSQ-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.713314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1098661
• LogD (pH = 7.4): 3.7834709
• Log P: 3.8078861
• 摩尔折射率: 107.1625 cm^3
• 极化性: 40.657486 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.93
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6