N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 411961
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)(C)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)CCC(=O)N1
• InChI: InChI=1S/C26H35FN2O3/c1-25(2)19-6-5-18(20(25)15-19)10-13-28-23(30)8-11-26(12-9-24(31)29-26)16-17-4-7-21(27)22(14-17)32-3/h4-5,7,14,19-20H,6,8-13,15-16H2,1-3H3,(H,28,30)(H,29,31)/t19-,20-,26?/m0/s1
• InChIKey: WZHBLUXTSSHRIC-JRPFNRNASA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.465196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1506104
• LogD (pH = 7.4): 3.1506104
• Log P: 3.1506107
• 摩尔折射率: 123.1135 cm^3
• 极化性: 47.487442 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.47
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8