2-[2-(4-fluorophenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 623385
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-25-12-11-21-9-2-7-19(18(21)24)8-10-22(14-19)17(23)13-26-16-5-3-15(20)4-6-16/h3-6H,2,7-14H2,1H3
• InChIKey: HDKKTMSYNPZEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-fluorophenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-fluorophenoxy)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.57672
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98160255
• LogD (pH = 7.4): 0.98160285
• Log P: 0.98160285
• 摩尔折射率: 94.0942 cm^3
• 极化性: 36.33731 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6