(1R,2R,6S,7S)-4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 864637
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cc1c(C)sc2c1c(ncn2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H19N3OS/c1-8-9(2)21-16-14(8)15(17-7-18-16)19-5-10-11(6-19)13-4-3-12(10)20-13/h7,10-13H,3-6H2,1-2H3/t10-,11+,12+,13-
• InChIKey: SKYMKCTVHWZJFU-FNFFVJSTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1805654
• LogD (pH = 7.4): 3.1874518
• Log P: 3.1875405
• 摩尔折射率: 84.3699 cm^3
• 极化性: 31.95403 Å^3
• 极化表面积: 38.25 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: 2.11
• LOG S: -3.2
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1