2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 536994
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(21-11-23-9-10-24-21)27-13-16-5-8-19(15-27)26(12-16)14-18-7-6-17-3-1-2-4-20(17)25-18/h1-4,6-7,9-11,16,19H,5,8,12-15H2/t16-,19-/m1/s1
• InChIKey: PNFZJUPPELZGPN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 2-{[(1R*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.013039883
• LogD (pH = 7.4): 1.4315977
• Log P: 1.6025491
• 摩尔折射率: 106.1272 cm^3
• 极化性: 42.393707 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3