1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 676289
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C23H25N3O2/c27-21(18-5-3-6-19(16-18)26-15-12-24-22(26)28)25-13-10-23(11-14-25)9-8-17-4-1-2-7-20(17)23/h1-7,16H,8-15H2,(H,24,28)
• InChIKey: GFGYWALXZJRGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-[3-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7125518
• LogD (pH = 7.4): 2.712552
• Log P: 2.712552
• 摩尔折射率: 109.0128 cm^3
• 极化性: 41.232502 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2