1-methyl-1'-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 728306
• 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)c1[nH]c3c(c1)cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C23H23N3O2/c1-15-7-8-18-16(13-15)14-19(24-18)21(27)26-11-9-23(10-12-26)17-5-3-4-6-20(17)25(2)22(23)28/h3-8,13-14,24H,9-12H2,1-2H3
• InChIKey: VCNPGQFLTVJINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-methyl-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-methyl-1H-indole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-methyl-1H-indol-2-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.590758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8914738
• LogD (pH = 7.4): 2.8914714
• Log P: 2.8914738
• 摩尔折射率: 109.2481 cm^3
• 极化性: 42.36299 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 2.2
• LOG S: -3.8
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1