1-(pyridin-2-ylmethyl)-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-2-one

• ChemBase编号: 608578
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C24H25N3O2/c28-22-15-19(16-27(22)17-20-6-3-4-12-25-20)23(29)26-13-10-24(11-14-26)9-8-18-5-1-2-7-21(18)24/h1-9,12,19H,10-11,13-17H2
• InChIKey: YKTQIRJOTOSCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-2-one
• 别名: 1-(2-pyridinylmethyl)-4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5754244
• LogD (pH = 7.4): 1.5928835
• Log P: 1.593111
• 摩尔折射率: 112.4059 cm^3
• 极化性: 43.020985 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3