(1S,6R)-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 722376
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H25FN4O2/c20-16-3-1-2-4-17(16)22-7-9-23(10-8-22)19(26)13-24-12-15-6-5-14(21-15)11-18(24)25/h1-4,14-15,21H,5-13H2/t14-,15+/m1/s1
• InChIKey: MROBJYWBVXTOHV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.450895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6939662
• LogD (pH = 7.4): -1.8733331
• Log P: 0.51566833
• 摩尔折射率: 96.4706 cm^3
• 极化性: 36.867958 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3