(1R,2S,6R,7S)-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 739115
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H24N2OS/c1-3-15-16(21-10(2)18-15)17(20)19-8-13-11-4-5-12(7-6-11)14(13)9-19/h11-14H,3-9H2,1-2H3/t11-,12+,13-,14+
• InChIKey: WQSLDWKLNBDGLW-KPWCQOOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.688831
• LogD (pH = 7.4): 2.6889071
• Log P: 2.688908
• 摩尔折射率: 84.7604 cm^3
• 极化性: 32.55258 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 2.71
• LOG S: -3.73
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0