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

• ChemBase编号: 320230
• 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(Cc3ccc(cc3)CC)CC2)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H31N3O2S/c1-3-18-4-6-19(7-5-18)15-26-12-10-23(11-13-26)9-8-20(28-23)14-24-22(27)21-16-29-17(2)25-21/h4-7,16,20H,3,8-15H2,1-2H3,(H,24,27)
• InChIKey: VTUMSDSDKJELBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.30374268
• LogD (pH = 7.4): 2.0320406
• Log P: 3.266897
• 摩尔折射率: 117.1604 cm^3
• 极化性: 45.0845 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.612432
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.28
• LOG S: -6.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1