1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea

• ChemBase编号: 569444
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Nc2sc(nn2)CC)CC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C15H20N4OS/c1-2-12-18-19-14(21-12)17-13(20)16-8-9-7-10-3-4-11(9)15(10)5-6-15/h3-4,9-11H,2,5-8H2,1H3,(H2,16,17,19,20)/t9-,10-,11-/m1/s1
• InChIKey: PPIQBOFQXLUNKF-GMTAPVOTSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• IUPAC传统名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]urea

理论计算性质

JChem

• Acid pKa: 10.34725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.925422
• LogD (pH = 7.4): 1.9249632
• Log P: 1.925429
• 摩尔折射率: 85.1436 cm^3
• 极化性: 31.059956 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.94
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4