2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 743392
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C20H30N4O3/c1-13-11-14(2)22-15(3)18(13)23-19(26)24-9-7-20(8-10-24)6-5-17(27-20)12-21-16(4)25/h11,17H,5-10,12H2,1-4H3,(H,21,25)(H,23,26)
• InChIKey: STWRBTVMEYMKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.704806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8974199
• LogD (pH = 7.4): 0.17708728
• Log P: 0.25563422
• 摩尔折射率: 104.4283 cm^3
• 极化性: 39.624973 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3