N'-(2,5-dimethoxyphenyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanediamide

• ChemBase编号: 702001
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CC(=O)Nc2cc(ccc2OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)OC
• InChI: InChI=1S/C21H26N2O4/c1-26-15-4-6-18(27-2)17(10-15)23-20(25)11-19(24)22-12-13-9-14-3-5-16(13)21(14)7-8-21/h3-6,10,13-14,16H,7-9,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-,16-/m1/s1
• InChIKey: IORMPZYANVODGT-IIAWOOMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.946595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7460209
• LogD (pH = 7.4): 1.7460093
• Log P: 1.7460212
• 摩尔折射率: 103.6875 cm^3
• 极化性: 39.297127 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7