N-({8-[(2,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 409249
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(cc(cc3)C)C)CC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H31N3O2S/c1-16-4-5-19(17(2)12-16)14-26-10-8-23(9-11-26)7-6-20(28-23)13-24-22(27)21-15-29-18(3)25-21/h4-5,12,15,20H,6-11,13-14H2,1-3H3,(H,24,27)
• InChIKey: OBEBYTIRYSGTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({8-[(2,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[8-(2,4-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39455563
• LogD (pH = 7.4): 2.1295347
• Log P: 3.3357499
• 摩尔折射率: 117.6006 cm^3
• 极化性: 45.008865 Å^3
• 极化表面积: 54.46 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: 4.2
• LOG S: -6.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5