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

• ChemBase编号: 768839
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccc(c1)N1CCNC1=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-20(17-2-1-3-18(10-17)25-9-8-22-21(25)27)24-13-16-6-7-19(14-24)23(12-16)11-15-4-5-15/h1-3,10,15-16,19H,4-9,11-14H2,(H,22,27)/t16-,19-/m1/s1
• InChIKey: IBVLBBUOQHYABH-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9217658
• LogD (pH = 7.4): -0.33812588
• Log P: 1.2894033
• 摩尔折射率: 104.3266 cm^3
• 极化性: 39.88867 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4