4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine

• ChemBase编号: 379544
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(C(=O)N2CCC(C3CN(CC(C)(C)C)CC3)CC2)nnsc1
• Canonical SMILES: O=C(c1csnn1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C17H28N4OS/c1-17(2,3)12-20-7-4-14(10-20)13-5-8-21(9-6-13)16(22)15-11-23-19-18-15/h11,13-14H,4-10,12H2,1-3H3
• InChIKey: ATOLYGXXIUPNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-(1,2,3-thiadiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87752515
• LogD (pH = 7.4): -0.42527664
• Log P: 2.613592
• 摩尔折射率: 94.6852 cm^3
• 极化性: 35.971123 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4