1-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 466889
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2[C@@H]3CC[C@H]2CNCC3)ccc1C
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H24N4O2/c1-12-2-3-13(10-16(12)21-9-8-20-18(21)24)17(23)22-14-4-5-15(22)11-19-7-6-14/h2-3,10,14-15,19H,4-9,11H2,1H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: AEWYFHOEVRFDQQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-{5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-2-methylphenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2726655
• LogD (pH = 7.4): -0.67517155
• Log P: 0.65440464
• 摩尔折射率: 92.0565 cm^3
• 极化性: 35.021812 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.05
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2