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

• ChemBase编号: 657660
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)C(=O)c1nccnc1)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)5-10-26-14-18-3-4-20(26)16-27(15-18)19-6-11-25(12-7-19)22(28)21-13-23-8-9-24-21/h5,8-9,13,18-20H,3-4,6-7,10-12,14-16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: YJATZWZYRCKFPD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyrazine-2-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-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4963608
• LogD (pH = 7.4): -1.43915
• Log P: 1.0270016
• 摩尔折射率: 112.6848 cm^3
• 极化性: 43.308712 Å^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.35