3-(3-methylbutyl)-8-(2-propyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 403666
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-5-16-20-15(12-26-16)17(23)21-10-7-19(8-11-21)13-22(18(24)25-19)9-6-14(2)3/h12,14H,4-11,13H2,1-3H3
• InChIKey: SQJYOVAAVOPIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(2-propyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(2-propyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 2.8202019
• LogD (pH = 7.4): 2.820204
• Log P: 2.820204
• 摩尔折射率: 101.1235 cm^3
• 极化性: 38.993977 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: 2.56
• LOG S: -4.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6