(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 496845
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)7-11-26-15-19-5-6-22(26)17-27(16-19)21-8-12-25(13-9-21)23(28)20-4-3-10-24-14-20/h3-4,7,10,14,19,21-22H,5-6,8-9,11-13,15-17H2,1-2H3/t19-,22-/m1/s1
• InChIKey: HZDLEVGNSWFWHO-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridin-3-ylcarbonyl)piperidin-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): -1.6745876
• LogD (pH = 7.4): -0.6568396
• Log P: 1.8588238
• 摩尔折射率: 115.2137 cm^3
• 极化性: 44.203487 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4