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

• ChemBase编号: 862298
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1ccc3c(c1)cc[nH]3)cccc2
• InChI: InChI=1S/C22H23N3O/c1-24-20-5-3-2-4-18(20)22(21(24)26)9-12-25(13-10-22)15-16-6-7-19-17(14-16)8-11-23-19/h2-8,11,14,23H,9-10,12-13,15H2,1H3
• InChIKey: PRDYVUDVCXDQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.117517345
• LogD (pH = 7.4): 1.4583409
• Log P: 3.1014557
• 摩尔折射率: 104.0003 cm^3
• 极化性: 41.173164 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2