(2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 571436
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4O2S/c1-12-19(27-22-21-12)20(25)24-11-16(13-3-5-15(26-2)6-4-13)18-17(24)14-7-9-23(18)10-8-14/h3-6,14,16-18H,7-11H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: XIRLGOYLESDSTD-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12770993
• LogD (pH = 7.4): 1.6596367
• Log P: 1.9030926
• 摩尔折射率: 105.1149 cm^3
• 极化性: 39.91929 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3