6-(3-chloro-4-fluorobenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 468426
• 分子式: C24H26ClFN4O2
• 平均质量: 456.9402432
• 单一同位素质量: 456.17283199
• SMILES: C1(C2(C1)CCN(C(=O)c1cc(c(cc1)F)Cl)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(c(c1)Cl)F)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H26ClFN4O2/c25-19-15-17(4-5-20(19)26)22(31)29-9-6-24(7-10-29)16-18(24)23(32)30-13-11-28(12-14-30)21-3-1-2-8-27-21/h1-5,8,15,18H,6-7,9-14,16H2
• InChIKey: FMXGEEIYRJTFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chloro-4-fluorobenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(3-chloro-4-fluorobenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-(3-chloro-4-fluorobenzoyl)-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): 2.1028306
• LogD (pH = 7.4): 2.927934
• Log P: 2.9698703
• 摩尔折射率: 121.8752 cm^3
• 极化性: 45.735634 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.32
• LOG S: -5.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3