8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 452096
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(sc1)CC)CC2)CCOc1ccccc1
• Canonical SMILES: CCc1scc(n1)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O3S/c1-2-19-22-17(15-28-19)14-23-10-8-21(9-11-23)16-24(20(25)27-21)12-13-26-18-6-4-3-5-7-18/h3-7,15H,2,8-14,16H2,1H3
• InChIKey: DRCNLKRQOPDUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3031069
• LogD (pH = 7.4): 2.6204379
• Log P: 2.7477927
• 摩尔折射率: 108.1732 cm^3
• 极化性: 42.376694 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.96
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7