1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 693709
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4CCN(c5ncccc5)CC4)C3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O2S/c31-24(30-15-13-28(14-16-30)22-7-3-4-10-27-22)21-17-26(21)8-11-29(12-9-26)25(32)23-20-6-2-1-5-19(20)18-33-23/h3-4,7,10,18,21H,1-2,5-6,8-9,11-17H2
• InChIKey: LXRIZCWVVAGRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 2.7212198
• LogD (pH = 7.4): 3.546323
• Log P: 3.5882592
• 摩尔折射率: 131.2261 cm^3
• 极化性: 49.272663 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: 1.71
• LOG S: -6.0
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3