1'-{furo[3,2-c]pyridin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 788780
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1c3c(occ3)ccn1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)c1nccc3c1cco3)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-22-16-5-3-2-4-15(16)20(19(22)24)8-11-23(12-9-20)18-14-7-13-25-17(14)6-10-21-18/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: YSZMJBVMIHXARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{furo[3,2-c]pyridin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{furo[3,2-c]pyridin-4-yl}-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-furo[3,2-c]pyridin-4-yl-1-methylspiro[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): 2.4600935
• LogD (pH = 7.4): 2.7010162
• Log P: 2.7052493
• 摩尔折射率: 95.7974 cm^3
• 极化性: 37.172825 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 1