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

• ChemBase编号: 671746
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nc3c(cc1)cccc3)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-25-21-9-5-3-7-19(21)23(22(25)27)12-14-26(15-13-23)16-18-11-10-17-6-2-4-8-20(17)24-18/h2-11H,12-16H2,1H3
• InChIKey: CVZVCABSUQKPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.832112
• LogD (pH = 7.4): 2.5885932
• Log P: 3.24182
• 摩尔折射率: 106.3129 cm^3
• 极化性: 42.59152 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2