3-(2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 624727
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC3(CC1)C(O)Cc1c3cccc1)cccc2
• InChI: InChI=1S/C22H24N2O3/c25-20-15-16-5-1-2-6-17(16)22(20)9-11-23(12-10-22)13-14-24-18-7-3-4-8-19(18)27-21(24)26/h1-8,20,25H,9-15H2
• InChIKey: OGJXBBNZRZRAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22673917
• LogD (pH = 7.4): 1.5326439
• Log P: 2.6044579
• 摩尔折射率: 103.4144 cm^3
• 极化性: 40.00156 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.27
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 3