3-chloro-5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 676199
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)c(c1)Cl)cccc2
• InChI: InChI=1S/C19H19ClN2O3/c20-15-9-13(11-21-17(15)24)18(25)22-7-5-19(6-8-22)14-4-2-1-3-12(14)10-16(19)23/h1-4,9,11,16,23H,5-8,10H2,(H,21,24)
• InChIKey: SMAGALZEJZRUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 3-chloro-5-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.143161
• LogD (pH = 7.4): 1.1377481
• Log P: 1.1432316
• 摩尔折射率: 96.4666 cm^3
• 极化性: 36.428394 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.34
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1