1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 359601
• 分子式: C28H34FN3O2S
• 平均质量: 495.6518632
• 单一同位素质量: 495.23557656
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4CCN(Cc5cc(F)ccc5)CC4)C3)CC2)scc2c1CCCC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C28H34FN3O2S/c29-22-6-3-4-20(16-22)18-30-12-14-32(15-13-30)26(33)24-17-28(24)8-10-31(11-9-28)27(34)25-23-7-2-1-5-21(23)19-35-25/h3-4,6,16,19,24H,1-2,5,7-15,17-18H2
• InChIKey: XZQPTSMPKGXODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 1-{[4-(3-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3539855
• LogD (pH = 7.4): 4.1567855
• Log P: 4.187529
• 摩尔折射率: 137.4 cm^3
• 极化性: 52.05611 Å^3
• 极化表面积: 43.86 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: 3.75
• LOG S: -5.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4