2-chloro-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-acetamidobenzamide

• ChemBase编号: 707094
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: c1(C(=O)NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-12(24)23-15-6-7-18(21)16(11-15)19(25)22-9-8-13-4-5-14-10-17(13)20(14,2)3/h4,6-7,11,14,17H,5,8-10H2,1-3H3,(H,22,25)(H,23,24)/t14-,17-/m0/s1
• InChIKey: MIUMBJOWYJPSKE-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-acetamidobenzamide
• IUPAC传统名: 2-chloro-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-acetamidobenzamide
• 别名: 5-(acetylamino)-2-chloro-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.241226
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2174456
• LogD (pH = 7.4): 3.2174451
• Log P: 3.2174459
• 摩尔折射率: 102.6916 cm^3
• 极化性: 38.483597 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5