1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

• ChemBase编号: 372823
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H21N5O2/c1-21-9-2-4-15(21)16(24)17(25)23-11-13-5-6-14(23)12-22(10-13)18-19-7-3-8-20-18/h2-4,7-9,13-14H,5-6,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: PSLKPNLRHOFYPZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4159057
• LogD (pH = 7.4): 1.4180328
• Log P: 1.41806
• 摩尔折射率: 94.3846 cm^3
• 极化性: 35.14796 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.04
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3