(1R,2R,6S,7S)-4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 344875
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-18-21-11(2)19(22-18)14-7-23(3)8-15(14)20(25)24-9-12-13(10-24)17-6-5-16(12)26-17/h12-17H,4-10H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,16+,17-/m0/s1
• InChIKey: RGCOWMYKWWCFNN-DBWAAGBOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-3-pyrrolidinyl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.240468
• LogD (pH = 7.4): -1.84526
• Log P: -0.21150914
• 摩尔折射率: 99.8591 cm^3
• 极化性: 38.815437 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3