1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 573109
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CN2C(=O)CCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C22H31N3O2/c26-21-9-5-13-24(21)17-22(27)25-15-19-10-11-20(25)16-23(14-19)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20+/m0/s1
• InChIKey: MIKVAKMSZGFZQZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.429335
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5733575
• LogD (pH = 7.4): 0.010715481
• Log P: 1.6373683
• 摩尔折射率: 106.6949 cm^3
• 极化性: 41.473858 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6