2-(2-chloro-4-fluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

• ChemBase编号: 575368
• 分子式: C25H28ClFN4O2
• 平均质量: 470.9668232
• 单一同位素质量: 470.18848206
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28ClFN4O2/c26-21-16-19(27)5-4-18(21)15-23(32)30-9-6-25(7-10-30)17-20(25)24(33)31-13-11-29(12-14-31)22-3-1-2-8-28-22/h1-5,8,16,20H,6-7,9-15,17H2
• InChIKey: QJSIJOHIIBFSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[(2-chloro-4-fluorophenyl)acetyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0829961
• LogD (pH = 7.4): 2.9080994
• Log P: 2.9500356
• 摩尔折射率: 125.9266 cm^3
• 极化性: 47.75498 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -5.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4