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

• ChemBase编号: 557687
• 分子式: C25H33ClN2O2
• 平均质量: 428.99472
• 单一同位素质量: 428.22305599
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)(C)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H33ClN2O2/c1-24(2)19-6-5-18(21(24)15-19)11-14-27-22(29)9-12-25(13-10-23(30)28-25)16-17-3-7-20(26)8-4-17/h3-5,7-8,19,21H,6,9-16H2,1-2H3,(H,27,29)(H,28,30)/t19-,21-,25?/m0/s1
• InChIKey: IOFGCRMXDMYCEI-BODDRMQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7696245
• LogD (pH = 7.4): 3.7696245
• Log P: 3.7696247
• 摩尔折射率: 121.2387 cm^3
• 极化性: 47.167038 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.85
• LOG S: -4.8
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8