6-(cyclohex-3-en-1-ylmethyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 729270
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(CC1CC=CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1CCC=CC1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O/c22-17-7-4-8-18(13-17)23-20(25)19-14-21(19)9-11-24(12-10-21)15-16-5-2-1-3-6-16/h1-2,4,7-8,13,16,19H,3,5-6,9-12,14-15H2,(H,23,25)
• InChIKey: OSHGBSDQLVGQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-en-1-ylmethyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(cyclohex-3-en-1-ylmethyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-cyclohexen-1-ylmethyl)-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24828815
• LogD (pH = 7.4): 1.0835651
• Log P: 3.7159858
• 摩尔折射率: 100.9468 cm^3
• 极化性: 37.89588 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4