(1R,2R,6S,7S)-4-(2-benzyl-1,3-thiazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 677830
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H20N2O2S/c22-19(21-9-13-14(10-21)17-7-6-16(13)23-17)15-11-24-18(20-15)8-12-4-2-1-3-5-12/h1-5,11,13-14,16-17H,6-10H2/t13-,14+,16+,17-
• InChIKey: VYXBTUDPUFOLNZ-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-benzyl-1,3-thiazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-benzyl-1,3-thiazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-benzyl-1,3-thiazol-4-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): 2.3058193
• LogD (pH = 7.4): 2.3058205
• Log P: 2.3058205
• 摩尔折射率: 92.4441 cm^3
• 极化性: 35.55721 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3