N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 788249
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2oc(cc2)CSc2[nH]cnn2)CC1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C18H20N4O2S/c23-16(15-4-2-13(24-15)9-25-17-20-10-21-22-17)19-8-11-7-12-1-3-14(11)18(12)5-6-18/h1-4,10-12,14H,5-9H2,(H,19,23)(H,20,21,22)/t11-,12-,14-/m1/s1
• InChIKey: JYWZRJFVYHTGSK-YRGRVCCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2672324
• LogD (pH = 7.4): 1.2535088
• Log P: 1.2675886
• 摩尔折射率: 99.2976 cm^3
• 极化性: 36.49636 Å^3
• 极化表面积: 83.81 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: 1.48
• LOG S: -3.06
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6