2-(4-chlorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 368894
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H28ClN3O2/c24-20-5-3-18(4-6-20)14-22(28)26-16-21-7-8-23(29-21)9-12-27(13-10-23)17-19-2-1-11-25-15-19/h1-6,11,15,21H,7-10,12-14,16-17H2,(H,26,28)
• InChIKey: RRVWRRANJGHBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(4-chlorophenyl)-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.834896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4212244
• LogD (pH = 7.4): 1.3230609
• Log P: 2.5077367
• 摩尔折射率: 114.9404 cm^3
• 极化性: 44.94862 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.69
• LOG S: -5.07
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6