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

• ChemBase编号: 354048
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)Cc3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-29-21-6-4-19(5-7-21)15-23(28)26-17-22-8-9-24(30-22)10-13-27(14-11-24)18-20-3-2-12-25-16-20/h2-7,12,16,22H,8-11,13-15,17-18H2,1H3,(H,26,28)
• InChIKey: KPLCOYFNZZGPQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1829404
• LogD (pH = 7.4): 0.5613449
• Log P: 1.7460208
• 摩尔折射率: 116.5988 cm^3
• 极化性: 45.603867 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6