2-ethyl-8-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700707
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2snnc2C(C)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2S/c1-4-20-10-17(8-6-13(20)22)7-5-9-21(11-17)16(23)15-14(12(2)3)18-19-24-15/h12H,4-11H2,1-3H3
• InChIKey: VHPBLJGKNVZZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.764566
• LogD (pH = 7.4): 1.7645663
• Log P: 1.7645663
• 摩尔折射率: 94.5615 cm^3
• 极化性: 35.625023 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3