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

• ChemBase编号: 860901
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c1-22-10-4-6-18(22)19(25)20(26)24-12-15-7-8-17(24)14-23(11-15)13-16-5-2-3-9-21-16/h2-6,9-10,15,17H,7-8,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: WZRIQYBTBKVLIG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31264883
• LogD (pH = 7.4): 1.3074911
• Log P: 1.3599366
• 摩尔折射率: 99.2093 cm^3
• 极化性: 38.238125 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4