N-[(1-{2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 447644
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1([C@H]2C[C@@H](C1)CC2)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCN1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H27N3O/c1-13(20)17-10-15-3-2-6-18(11-15)7-8-19-12-14-4-5-16(19)9-14/h3,14,16H,2,4-12H2,1H3,(H,17,20)/t14-,16+/m0/s1
• InChIKey: DZVWEFLMSNUKJA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• 别名: N-[(1-{2-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.982118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3103766
• LogD (pH = 7.4): -2.0544522
• Log P: 0.329294
• 摩尔折射率: 82.822 cm^3
• 极化性: 32.03453 Å^3
• 极化表面积: 35.58 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: -0.41
• LOG S: -2.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5