6-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 382731
• 分子式: C23H30ClFN2O
• 平均质量: 404.9485032
• 单一同位素质量: 404.20306949
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c(F)cccc1Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C23H30ClFN2O/c24-20-7-4-8-21(25)18(20)16-27-13-10-23(11-14-27)15-19(23)22(28)26-12-9-17-5-2-1-3-6-17/h4-5,7-8,19H,1-3,6,9-16H2,(H,26,28)
• InChIKey: GIKRMFPQXXEBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chloro-6-fluorobenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.560291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6235664
• LogD (pH = 7.4): 4.1275206
• Log P: 4.349892
• 摩尔折射率: 113.2172 cm^3
• 极化性: 43.465813 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6