(1R,5R)-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 697947
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-2-10-25-13-16-6-7-17(25)15-26(14-16)21(28)19-18(22-8-9-23-19)20(27)24-11-4-3-5-12-24/h8-9,16-17H,2-7,10-15H2,1H3/t16-,17-/m1/s1
• InChIKey: ZOQYLGOPWVUYBG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}-6-propyl-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): -1.8649743
• LogD (pH = 7.4): -0.123514526
• Log P: 1.0524887
• 摩尔折射率: 108.0299 cm^3
• 极化性: 41.20105 Å^3
• 极化表面积: 69.64 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: 0.25
• LOG S: -3.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4