6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 841817
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CN1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C26H28ClN3O2/c27-23-7-2-1-6-21(23)24-9-8-20(32-24)18-30-15-11-26(12-16-30)17-22(26)25(31)29-14-10-19-5-3-4-13-28-19/h1-9,13,22H,10-12,14-18H2,(H,29,31)
• InChIKey: SMLBLOLWLMWKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(2-chlorophenyl)-2-furyl]methyl}-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5751309
• LogD (pH = 7.4): 2.3460827
• Log P: 3.58463
• 摩尔折射率: 125.7653 cm^3
• 极化性: 50.2522 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.56
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7