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

• ChemBase编号: 761353
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cnccn1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-21-15-5-3-2-4-13(15)18(17(21)24)6-10-22(11-7-18)16(23)14-12-19-8-9-20-14/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: VGNAEUAMHDVIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(pyrazine-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(pyrazine-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(pyrazin-2-ylcarbonyl)spiro[indole-3,4'-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): 0.30979455
• LogD (pH = 7.4): 0.30979478
• Log P: 0.30979478
• 摩尔折射率: 88.5571 cm^3
• 极化性: 33.611202 Å^3
• 极化表面积: 66.4 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: 0.62
• LOG S: -2.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1