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

• ChemBase编号: 631485
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(N(Cc2ccccc2)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(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O/c1-26(16-17-6-3-2-4-7-17)23-20(8-5-11-24-23)15-25-22(27)14-21-13-18-9-10-19(21)12-18/h2-11,18-19,21H,12-16H2,1H3,(H,25,27)/t18-,19+,21+/m1/s1
• InChIKey: UNBIECATADFHHR-DYXWJJEUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.627933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0445015
• LogD (pH = 7.4): 3.7094057
• Log P: 3.7330885
• 摩尔折射率: 110.7609 cm^3
• 极化性: 41.781696 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7