2-methyl-N-({8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide

• ChemBase编号: 385138
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: c1(cc(c(cc1C)C)C)CN1CCC2(OC(CNC(=O)C(C)C)CC2)CC1
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H36N2O2/c1-16(2)22(26)24-14-21-6-7-23(27-21)8-10-25(11-9-23)15-20-13-18(4)17(3)12-19(20)5/h12-13,16,21H,6-11,14-15H2,1-5H3,(H,24,26)
• InChIKey: MXHRGKMDPZSTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• 别名: 2-methyl-N-{[8-(2,4,5-trimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.831169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1624839
• LogD (pH = 7.4): 2.9062479
• Log P: 4.070811
• 摩尔折射率: 111.8956 cm^3
• 极化性: 43.377285 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: 3.81
• LOG S: -5.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4