3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 426437
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(C(=O)Nc3ncns3)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C18H21N5O3S/c1-22-11-18(26-17(22)25)5-7-23(8-6-18)10-13-3-2-4-14(9-13)15(24)21-16-19-12-20-27-16/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,20,21,24)
• InChIKey: IHOMRJHMGALWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.446526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55858743
• LogD (pH = 7.4): 1.1610311
• Log P: 1.6758115
• 摩尔折射率: 103.8957 cm^3
• 极化性: 38.491947 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.93
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4