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

• ChemBase编号: 649431
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H19ClN2O3/c21-15-11-13(5-6-17(15)24)12-18(25)23-9-7-20(8-10-23)14-3-1-2-4-16(14)22-19(20)26/h1-6,11,24H,7-10,12H2,(H,22,26)
• InChIKey: BEJNCNLHPURCRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7742803
• LogD (pH = 7.4): 2.665172
• Log P: 2.775868
• 摩尔折射率: 100.9641 cm^3
• 极化性: 38.10632 Å^3
• 极化表面积: 69.64 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: 2.89
• LOG S: -3.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2