8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 342306
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1c(ncs1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-5-14(2)22-12-19(25-18(22)24)8-10-21(11-9-19)17(23)7-6-16-15(3)20-13-26-16/h13-14H,4-12H2,1-3H3
• InChIKey: BWISWXWNZWSJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 1.9839506
• LogD (pH = 7.4): 1.9842799
• Log P: 1.984284
• 摩尔折射率: 100.8791 cm^3
• 极化性: 39.186745 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6