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

• ChemBase编号: 479939
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C1(C2(C1)CCN(C(=O)c1c(cc(cc1)C)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O2/c1-19-6-7-21(20(2)17-19)24(31)29-11-8-26(9-12-29)18-22(26)25(32)30-15-13-28(14-16-30)23-5-3-4-10-27-23/h3-7,10,17,22H,8-9,11-16,18H2,1-2H3
• InChIKey: WGVOJLBDYRNTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dimethylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(2,4-dimethylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-(2,4-dimethylbenzoyl)-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): 2.3829267
• LogD (pH = 7.4): 3.2080302
• Log P: 3.2499664
• 摩尔折射率: 126.9364 cm^3
• 极化性: 47.646313 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: 1.36
• LOG S: -5.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3