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

• ChemBase编号: 721554
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: c1nc(N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N4O/c1-2-12-10-6-18(5-9(10)11(1)19-12)14-8-3-4-15-13(8)16-7-17-14/h3-4,7,9-12H,1-2,5-6H2,(H,15,16,17)/t9-,10+,11+,12-
• InChIKey: YFVXKJBYQGCEKZ-IWDIQUIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24724512
• LogD (pH = 7.4): 1.0573721
• Log P: 1.2509954
• 摩尔折射率: 72.0188 cm^3
• 极化性: 27.46023 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 0.51
• LOG S: -1.5
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 1