(1R,2S,6R,7S)-4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 584928
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23N3OS/c1-10-15(22-17-18-6-7-20(10)17)16(21)19-8-13-11-2-3-12(5-4-11)14(13)9-19/h11-14H,2-9H2,1H3/t11-,12+,13-,14+
• InChIKey: KAFMODJKYLTLJO-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3934554
• LogD (pH = 7.4): 1.4773297
• Log P: 1.4785119
• 摩尔折射率: 91.0366 cm^3
• 极化性: 34.329895 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.1
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 1