6-[4-(2-fluorophenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 446275
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3c(F)cccc3)cc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H31FN4O2/c31-26-6-2-1-5-24(26)22-8-10-23(11-9-22)28(36)34-15-12-30(13-16-34)21-25(30)29(37)35-19-17-33(18-20-35)27-7-3-4-14-32-27/h1-11,14,25H,12-13,15-21H2
• InChIKey: IUGQVSZCFLTCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-fluorophenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[4-(2-fluorophenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-[(2'-fluoro-4-biphenylyl)carbonyl]-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): 3.1460114
• LogD (pH = 7.4): 3.9711146
• Log P: 4.013051
• 摩尔折射率: 142.2066 cm^3
• 极化性: 54.713917 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: 2.41
• LOG S: -6.98
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4