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

• ChemBase编号: 618412
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Nc2nc(ns2)C)CC1
• Canonical SMILES: O=C(Nc1snc(n1)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C14H18N4OS/c1-8-16-13(20-18-8)17-12(19)15-7-9-6-10-2-3-11(9)14(10)4-5-14/h2-3,9-11H,4-7H2,1H3,(H2,15,16,17,18,19)/t9-,10-,11-/m1/s1
• InChIKey: RMBPZTCSVKBCJF-GMTAPVOTSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• IUPAC传统名: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-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: 10.279195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3151264
• LogD (pH = 7.4): 2.314586
• Log P: 2.3151393
• 摩尔折射率: 80.3909 cm^3
• 极化性: 29.230854 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.51
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3