1-{5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 725844
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H30N4O3/c1-15-3-5-17(11-19(15)25-8-7-22-21(25)27)20(26)24-13-16-4-6-18(14-24)23(12-16)9-10-28-2/h3,5,11,16,18H,4,6-10,12-14H2,1-2H3,(H,22,27)/t16-,18-/m1/s1
• InChIKey: DNCFWJJSDVRBOF-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6899542
• LogD (pH = 7.4): 0.0839067
• Log P: 0.9752719
• 摩尔折射率: 108.4693 cm^3
• 极化性: 41.244564 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5