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

• ChemBase编号: 698565
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1nc(sc1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H25N3O4S/c1-16-22-17(14-29-16)13-19(25)23-9-7-21(8-10-23)15-24(20(26)28-21)11-12-27-18-5-3-2-4-6-18/h2-6,14H,7-13,15H2,1H3
• InChIKey: RAFOIUDLYJNTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.6870391
• LogD (pH = 7.4): 1.6883793
• Log P: 1.6883965
• 摩尔折射率: 108.077 cm^3
• 极化性: 42.103767 Å^3
• 极化表面积: 71.97 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: 2.48
• LOG S: -4.35
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6