1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 710315
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)C(=O)N1CCOCC1)CCC2
• Canonical SMILES: O=C(C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)N1CCOCC1
• InChI: InChI=1S/C19H23N3O4/c1-20-15-6-3-2-5-14(15)19(18(20)25)7-4-8-22(13-19)17(24)16(23)21-9-11-26-12-10-21/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: ADAJAQJZCCKKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethane-1,2-dione
• 别名: 1-methyl-1'-[morpholin-4-yl(oxo)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042525537
• LogD (pH = 7.4): 0.042525545
• Log P: 0.042525545
• 摩尔折射率: 94.9034 cm^3
• 极化性: 36.435104 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1