N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 353133
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(CN2CCC3(OC(CNC(=O)C)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)23-12-17-5-6-18(26-17)7-9-24(10-8-18)13-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,17H,5-10,12-13H2,1H3,(H,23,25)
• InChIKey: PKXHHSSORNZOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-({8-[3-(trifluoromethyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.736715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57434213
• LogD (pH = 7.4): 1.1959296
• Log P: 2.1648731
• 摩尔折射率: 93.5443 cm^3
• 极化性: 35.4432 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4