1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 845479
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3sccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C19H21N3O2S/c23-18(10-16-4-3-9-25-16)22-12-14-6-7-15(22)13-21(11-14)19(24)17-5-1-2-8-20-17/h1-5,8-9,14-15H,6-7,10-13H2/t14-,15+/m0/s1
• InChIKey: ZMRCGPDJSDCCRJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-2-yl)ethanone
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-(2-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8307219
• LogD (pH = 7.4): 1.8307372
• Log P: 1.8307374
• 摩尔折射率: 96.1554 cm^3
• 极化性: 36.861416 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3