3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 655122
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncsc1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncsc1)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(2)10-20(3)8-9-22-12-18(25-17(22)24)4-6-21(7-5-18)16(23)15-11-26-13-19-15/h11,13-14H,4-10,12H2,1-3H3
• InChIKey: ZVLQCDUIVRQYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-8-(1,3-thiazol-4-ylcarbonyl)-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): -2.1006486
• LogD (pH = 7.4): -0.6358419
• Log P: 1.2040644
• 摩尔折射率: 100.796 cm^3
• 极化性: 38.77028 Å^3
• 极化表面积: 65.98 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: 1.4
• LOG S: -3.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6