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

• ChemBase编号: 858090
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CN2CCC3(c4c(CC3O)cccc4)CC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H26N2O3/c26-21-15-17-5-1-2-6-18(17)23(21)9-11-24(12-10-23)16-22(27)25-13-14-28-20-8-4-3-7-19(20)25/h1-8,21,26H,9-16H2
• InChIKey: CVDFGBDXIJILOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.4762945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16012514
• LogD (pH = 7.4): 1.7405163
• Log P: 2.0274453
• 摩尔折射率: 107.9753 cm^3
• 极化性: 41.851818 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2