3-[(2-fluorophenyl)formamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase编号: 646351
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCNC(=O)c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c21-17-4-2-1-3-15(17)19(25)22-10-7-18(24)23-12-13-11-14-5-6-16(13)20(14)8-9-20/h1-6,13-14,16H,7-12H2,(H,22,25)(H,23,24)/t13-,14-,16-/m1/s1
• InChIKey: OUTVBRCROXNOET-IIAWOOMASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 2-fluoro-N-(3-oxo-3-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.251499
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8634391
• LogD (pH = 7.4): 1.8634386
• Log P: 1.8634392
• 摩尔折射率: 94.5295 cm^3
• 极化性: 35.559647 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: 2.43
• LOG S: -3.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6