(1R,2R,6S,7S)-4-(2-methyl-5-propylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 709535
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C16H23N3O/c1-3-4-11-7-17-10(2)18-16(11)19-8-12-13(9-19)15-6-5-14(12)20-15/h7,12-15H,3-6,8-9H2,1-2H3/t12-,13+,14+,15-
• InChIKey: ZEAQXAOEQNNVCA-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-methyl-5-propylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-methyl-5-propylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2-methyl-5-propyl-4-pyrimidinyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• LogD (pH = 7.4): 2.7066002
• Log P: 2.7259338
• 摩尔折射率: 79.8473 cm^3
• 极化性: 30.1247 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0769424

Provided by Chembridge

• Log P: 1.76
• LOG S: -2.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0