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

• ChemBase编号: 690071
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2)c1n(ccc1)C
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C21H23N3O3/c1-22-11-5-8-18(22)19(25)21(27)24-13-15-9-10-17(24)14-23(12-15)20(26)16-6-3-2-4-7-16/h2-8,11,15,17H,9-10,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: QXNJMLRRWAZBLR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8527325
• LogD (pH = 7.4): 1.8527328
• Log P: 1.8527328
• 摩尔折射率: 102.2175 cm^3
• 极化性: 38.61427 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.0
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3