1'-[(2-chloro-4-hydroxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 766885
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1c(cc(cc1)O)Cl)CC2
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H19ClN2O2/c20-16-11-14(23)6-5-13(16)12-22-9-7-19(8-10-22)15-3-1-2-4-17(15)21-18(19)24/h1-6,11,23H,7-10,12H2,(H,21,24)
• InChIKey: NARFEUZKUDPAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-chloro-4-hydroxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-chloro-4-hydroxyphenyl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2-chloro-4-hydroxybenzyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.81921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.068346
• LogD (pH = 7.4): 2.7991495
• Log P: 3.1129918
• 摩尔折射率: 96.5836 cm^3
• 极化性: 36.546467 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2