2-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 728570
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-28-12-11-24-14-17-7-8-19(24)16-25(15-17)23(27)13-21-20(9-10-22(21)26)18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3/t17-,19-/m1/s1
• InChIKey: HXZCIOZROXPCFE-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 17.163849
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14279804
• LogD (pH = 7.4): 1.5763929
• Log P: 2.0878649
• 摩尔折射率: 110.2708 cm^3
• 极化性: 42.777832 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6