(1R,2S,9R)-11-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 711194
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H21N5O/c23-15-3-1-2-14-12-6-11(8-22(14)15)7-21(9-12)17-13-4-5-18-16(13)19-10-20-17/h4-5,10-12,14H,1-3,6-9H2,(H,18,19,20)/t11?,12?,14-/m0/s1
• InChIKey: WFGVLGZVEFPWKT-YIZWMMSDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 13.562607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30461016
• LogD (pH = 7.4): 1.0002149
• Log P: 1.1940855
• 摩尔折射率: 88.1517 cm^3
• 极化性: 33.502865 Å^3
• 极化表面积: 65.12 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: -1.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1