(1R,2R,6S,7S)-4-(4-methoxypyrimidin-2-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 697597
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(c2nc(ccn2)OC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H17N3O2/c1-17-12-4-5-14-13(15-12)16-6-8-9(7-16)11-3-2-10(8)18-11/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10+,11-
• InChIKey: REBFAPWYMJJKFI-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(4-methoxypyrimidin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(4-methoxypyrimidin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(4-methoxy-2-pyrimidinyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2565762
• LogD (pH = 7.4): 1.3052266
• Log P: 1.3058861
• 摩尔折射率: 67.3889 cm^3
• 极化性: 25.466099 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.57
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2