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

• ChemBase编号: 487790
• 分子式: C25H29ClN4O2
• 平均质量: 452.97636
• 单一同位素质量: 452.19790387
• SMILES: C1(C2(C1)CCN(C(=O)Cc1ccc(Cl)cc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H29ClN4O2/c26-20-6-4-19(5-7-20)17-23(31)29-11-8-25(9-12-29)18-21(25)24(32)30-15-13-28(14-16-30)22-3-1-2-10-27-22/h1-7,10,21H,8-9,11-18H2
• InChIKey: SNXKGECLZXESEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[(4-chlorophenyl)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): 1.9402943
• LogD (pH = 7.4): 2.7653975
• Log P: 2.8073337
• 摩尔折射率: 125.7102 cm^3
• 极化性: 48.047375 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: 1.03
• LOG S: -5.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4