(1R,2R,6S,7S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 359125
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1(C(=O)Nc2cc(C(=O)NCC)c(cc2)Cl)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H22ClN3O3/c1-2-20-17(23)11-7-10(3-4-14(11)19)21-18(24)22-8-12-13(9-22)16-6-5-15(12)25-16/h3-4,7,12-13,15-16H,2,5-6,8-9H2,1H3,(H,20,23)(H,21,24)/t12-,13+,15+,16-
• InChIKey: MWHHWMIQURTYOE-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-{4-chloro-3-[(ethylamino)carbonyl]phenyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3924662
• LogD (pH = 7.4): 1.392465
• Log P: 1.3924663
• 摩尔折射率: 96.4349 cm^3
• 极化性: 36.21105 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3