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

• ChemBase编号: 370128
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc(OCCO)ccc3)CC2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H31N3O4S/c1-17-25-21(16-31-17)22(28)24-14-20-5-6-23(30-20)7-9-26(10-8-23)15-18-3-2-4-19(13-18)29-12-11-27/h2-4,13,16,20,27H,5-12,14-15H2,1H3,(H,24,28)
• InChIKey: JLBAFJTVMLMLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({8-[3-(2-hydroxyethoxy)benzyl]-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: 14.490614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4214084
• LogD (pH = 7.4): 0.328319
• Log P: 1.4611337
• 摩尔折射率: 120.2737 cm^3
• 极化性: 46.492085 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.0
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8