N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 446205
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC3(OC(CNC(=O)C)CC3)CC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C26H33N3O2/c1-3-29-24-7-5-4-6-22(24)23-16-20(8-9-25(23)29)18-28-14-12-26(13-15-28)11-10-21(31-26)17-27-19(2)30/h4-9,16,21H,3,10-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: ADSGKAQSBXMKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(9-ethylcarbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-({8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.739405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12407413
• LogD (pH = 7.4): 1.8781793
• Log P: 2.9851487
• 摩尔折射率: 124.6301 cm^3
• 极化性: 50.77536 Å^3
• 极化表面积: 46.5 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.59
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4