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

• ChemBase编号: 596493
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)c2c(nns2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-2-16-19(26-22-21-16)20(25)24-12-15(13-6-4-3-5-7-13)18-17(24)14-8-10-23(18)11-9-14/h3-7,14-15,17-18H,2,8-12H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: HDCAMJNNEHBNKY-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.2786 cm^3
• 极化性: 39.223637 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86534506
• LogD (pH = 7.4): 2.4597516
• Log P: 2.7612996

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.05