1-methyl-1'-[3-(pyridin-3-yl)propyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 760015
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(CCCc1cnccc1)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)CCCc1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-23-19-10-3-2-9-18(19)21(20(23)25)11-6-14-24(16-21)13-5-8-17-7-4-12-22-15-17/h2-4,7,9-10,12,15H,5-6,8,11,13-14,16H2,1H3
• InChIKey: NTVGQCWWRYCPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(pyridin-3-yl)propyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(pyridin-3-yl)propyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(3-pyridin-3-ylpropyl)spiro[indole-3,3'-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): -0.8740691
• LogD (pH = 7.4): 0.54832596
• Log P: 2.6741586
• 摩尔折射率: 99.9589 cm^3
• 极化性: 38.63579 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4