1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 546552
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(N[C@@H]1C[C@H]2C[C@@H]1CC2)Nc1nnc(s1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-16(13-4-2-1-3-5-13)8-9-17-22-23-19(26-17)21-18(25)20-15-11-12-6-7-14(15)10-12/h1-5,12,14-15H,6-11H2,(H2,20,21,23,25)/t12-,14+,15-/m1/s1
• InChIKey: JZNDBTZYILADIG-VHDGCEQUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.235469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8055096
• LogD (pH = 7.4): 2.804915
• Log P: 2.8055172
• 摩尔折射率: 102.0812 cm^3
• 极化性: 38.06912 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.47
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6