3-methyl-7-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 471946
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N4O3S/c1-19-9-16(23-15(19)22)4-6-20(10-16)14(21)12-8-24-13(18-12)11-3-2-5-17-7-11/h2-3,5,7-8H,4,6,9-10H2,1H3
• InChIKey: KZHRIFNIFLAOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(3-pyridinyl)-1,3-thiazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.676508
• LogD (pH = 7.4): 0.68810445
• Log P: 0.6882548
• 摩尔折射率: 97.112 cm^3
• 极化性: 33.75021 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.94
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2