(1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 666331
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: C1C[C@H]2O[C@@H]1[C@H]1[C@@H]2CN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H15N5O/c1-2-10-8-4-18(3-7(8)9(1)19-10)13-11-12(15-5-14-11)16-6-17-13/h5-10H,1-4H2,(H,14,15,16,17)/t7-,8+,9+,10-
• InChIKey: IKEPSCDAKBNZDP-FIRGSJFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 9.840132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32745442
• LogD (pH = 7.4): 0.43369222
• Log P: 0.4384916
• 摩尔折射率: 69.8428 cm^3
• 极化性: 26.596483 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.76
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 1