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

• ChemBase编号: 842829
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(sc1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C20H25N3O3S/c1-16-21-17(14-27-16)13-22-9-7-20(8-10-22)15-23(19(24)26-20)11-12-25-18-5-3-2-4-6-18/h2-6,14H,7-13,15H2,1H3
• InChIKey: DKSCZLAUZXGGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-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-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methyl-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): 0.5517082
• LogD (pH = 7.4): 1.9057716
• Log P: 2.047257
• 摩尔折射率: 103.5463 cm^3
• 极化性: 40.539997 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.4
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6