2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 522501
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2c(N3CCN(CC(=O)NCC)CC3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H29N5O2/c1-2-21-18(26)14-23-8-10-24(11-9-23)19-17(4-3-7-22-19)20(27)25-13-15-5-6-16(25)12-15/h3-4,7,15-16H,2,5-6,8-14H2,1H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: NXPHMKKURMIKDB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-(4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-1-piperazinyl)-N-ethylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.021685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025319237
• LogD (pH = 7.4): 0.6395342
• Log P: 0.65628463
• 摩尔折射率: 105.6694 cm^3
• 极化性: 39.748955 Å^3
• 极化表面积: 68.78 Å^2