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

• ChemBase编号: 779725
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1sc(nc1C)CC)C
• InChI: InChI=1S/C19H29N3O3S/c1-5-7-13(3)22-12-19(25-18(22)24)8-10-21(11-9-19)17(23)16-14(4)20-15(6-2)26-16/h13H,5-12H2,1-4H3
• InChIKey: UELODWWAKINZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(1-methylbutyl)-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): 2.3830802
• LogD (pH = 7.4): 2.3831496
• Log P: 2.3831506
• 摩尔折射率: 101.1403 cm^3
• 极化性: 38.91754 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5