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

• ChemBase编号: 667354
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC1
• Canonical SMILES: O=C(NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-13-2-5-17(22)18(10-13)24-20(26)7-6-19(25)23-12-14-11-15-3-4-16(14)21(15)8-9-21/h2-5,10,14-16H,6-9,11-12H2,1H3,(H,23,25)(H,24,26)/t14-,15-,16-/m1/s1
• InChIKey: YILHIMCCQADIKB-BZUAXINKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.958396
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.650121
• LogD (pH = 7.4): 2.6501098
• Log P: 2.6501212
• 摩尔折射率: 100.5679 cm^3
• 极化性: 37.520847 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6