(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 346577
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H29N3O2/c1-2-17-11-16(5-8-21-17)20(24)23-13-15-3-4-19(23)14-22(12-15)18-6-9-25-10-7-18/h5,8,11,15,18-19H,2-4,6-7,9-10,12-14H2,1H3/t15-,19+/m0/s1
• InChIKey: VJPFXGZTPSMBRI-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9859444
• LogD (pH = 7.4): -0.4284346
• Log P: 1.2638637
• 摩尔折射率: 98.3383 cm^3
• 极化性: 38.000195 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3