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

• ChemBase编号: 599755
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H28N4O/c1-23-7-9-24(10-8-23)20-17(3-2-6-21-20)14-22-19(25)13-18-12-15-4-5-16(18)11-15/h2-6,15-16,18H,7-14H2,1H3,(H,22,25)/t15-,16+,18+/m1/s1
• InChIKey: CTUHNVKDCKVDDE-RYRKJORJSA-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-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.634511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13974816
• LogD (pH = 7.4): 1.5465746
• Log P: 1.8557351
• 摩尔折射率: 102.1984 cm^3
• 极化性: 38.49663 Å^3
• 极化表面积: 48.47 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: 1.31
• LOG S: -3.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5