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

• ChemBase编号: 495143
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c1-2-4-11(3-1)14-7-8-18-17(19-14)20-9-12-13(10-20)16-6-5-15(12)21-16/h7-8,11-13,15-16H,1-6,9-10H2/t12-,13+,15+,16-
• InChIKey: IEQCNCPIKUEEQT-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(4-cyclopentylpyrimidin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(4-cyclopentylpyrimidin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(4-cyclopentyl-2-pyrimidinyl)-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): 2.6603398
• LogD (pH = 7.4): 2.6692882
• Log P: 2.6694036
• 摩尔折射率: 81.8049 cm^3
• 极化性: 31.317093 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.82
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2