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

• ChemBase编号: 694641
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C20H31N5O/c1-2-9-24-13-16-3-4-18(24)15-25(14-16)17-5-10-23(11-6-17)20(26)19-12-21-7-8-22-19/h7-8,12,16-18H,2-6,9-11,13-15H2,1H3/t16-,18-/m1/s1
• InChIKey: BTWJRZQBJIUKSB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-propyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-propyl-3-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0765452
• LogD (pH = 7.4): -1.9701009
• Log P: 0.5450859
• 摩尔折射率: 102.8392 cm^3
• 极化性: 39.86638 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4