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

• ChemBase编号: 404423
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c3ccn(c3ccc1)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cccc3c1ccn3C)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-24-13-10-16-17(6-5-9-19(16)24)21(27)26-14-11-23(12-15-26)18-7-3-4-8-20(18)25(2)22(23)28/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: BWCXTVPHOSNBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(1-methyl-1H-indole-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(1-methylindole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(1-methyl-1H-indol-4-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6817272
• LogD (pH = 7.4): 2.6817274
• Log P: 2.6817274
• 摩尔折射率: 109.2261 cm^3
• 极化性: 42.358067 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1