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

• ChemBase编号: 384999
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CC(=O)Nc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H26N2O3/c1-2-26-18-6-4-3-5-17(18)23-20(25)12-19(24)22-13-14-11-15-7-8-16(14)21(15)9-10-21/h3-8,14-16H,2,9-13H2,1H3,(H,22,24)(H,23,25)/t14-,15-,16-/m1/s1
• InChIKey: TWQYKVQHLJHGGG-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanediamide
• 别名: N-(2-ethoxyphenyl)-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: 12.164935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2605002
• LogD (pH = 7.4): 2.2604933
• Log P: 2.2605004
• 摩尔折射率: 101.9729 cm^3
• 极化性: 38.608112 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7