N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 385779
• 分子式: C23H37N3O2S
• 平均质量: 419.62378
• 单一同位素质量: 419.26064844
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(CC2)CC(CCC=C(C)C)C)CC1
• Canonical SMILES: CC(CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C)CCC=C(C)C
• InChI: InChI=1S/C23H37N3O2S/c1-17(2)6-5-7-18(3)15-26-12-10-23(11-13-26)9-8-20(28-23)14-24-22(27)21-16-29-19(4)25-21/h6,16,18,20H,5,7-15H2,1-4H3,(H,24,27)
• InChIKey: MKRMNYNJLFUXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[8-(2,6-dimethyl-5-hepten-1-yl)-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: 14.612433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15580201
• LogD (pH = 7.4): 1.5700374
• Log P: 3.4884512
• 摩尔折射率: 120.4524 cm^3
• 极化性: 46.3784 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.68
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8