2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 477704
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2c(=O)oc3c2cccc3)CC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H20N2O3/c22-17(11-21-15-3-1-2-4-16(15)24-18(21)23)20-10-12-9-13-5-6-14(12)19(13)7-8-19/h1-6,12-14H,7-11H2,(H,20,22)/t12-,13-,14-/m1/s1
• InChIKey: BELIFGDIPFGTOX-MGPQQGTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.631855
• LogD (pH = 7.4): 1.631855
• Log P: 1.631855
• 摩尔折射率: 88.9607 cm^3
• 极化性: 34.196377 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 4