9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 714654
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n12c(nc(cc1=O)CN1CCC3(c4c(CC3O)cccc4)CC1)c(ccc2)O
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)C(O)Cc2c3cccc2)nc2n1cccc2O
• InChI: InChI=1S/C22H23N3O3/c26-18-6-3-9-25-20(28)13-16(23-21(18)25)14-24-10-7-22(8-11-24)17-5-2-1-4-15(17)12-19(22)27/h1-6,9,13,19,26-27H,7-8,10-12,14H2
• InChIKey: ZJLIOPHVOLRDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.659101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72323155
• LogD (pH = 7.4): 1.001489
• Log P: 1.4265885
• 摩尔折射率: 110.0013 cm^3
• 极化性: 40.697697 Å^3
• 极化表面积: 76.37 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2