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

• ChemBase编号: 819533
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1nc(sc1)c1ccccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-2-22-14-20(26-19(22)25)8-10-23(11-9-20)17(24)12-16-13-27-18(21-16)15-6-4-3-5-7-15/h3-7,13H,2,8-12,14H2,1H3
• InChIKey: XDALGVLMSVNTOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.302711
• LogD (pH = 7.4): 2.3028584
• Log P: 2.3028603
• 摩尔折射率: 112.9343 cm^3
• 极化性: 40.304287 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.77
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4