1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 692503
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(=O)N2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19(21-10-4-5-11-21)20(25)23-14-17-8-9-18(15-23)22(13-17)12-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2/t17-,18-/m1/s1
• InChIKey: PEAYWGUAEIFUSD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: (1R*,5R*)-6-benzyl-3-[oxo(1-pyrrolidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9362507
• LogD (pH = 7.4): 0.8314014
• Log P: 1.5645437
• 摩尔折射率: 97.6949 cm^3
• 极化性: 37.864147 Å^3
• 极化表面积: 43.86 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: 0.78
• LOG S: -2.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3