(1R,2R,6S,7S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 847614
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H17N3O2S/c1-8-13(18-4-5-21-15(18)16-8)14(19)17-6-9-10(7-17)12-3-2-11(9)20-12/h4-5,9-12H,2-3,6-7H2,1H3/t9-,10+,11+,12-
• InChIKey: NIWCJNMUPCTGEJ-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17431922
• LogD (pH = 7.4): 0.17513852
• Log P: 0.17514898
• 摩尔折射率: 90.3685 cm^3
• 极化性: 29.892284 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 1