1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 395582
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H20N4O/c28-22(19-15-25-21(26-16-19)18-5-3-11-24-14-18)27-12-9-23(10-13-27)8-7-17-4-1-2-6-20(17)23/h1-8,11,14-16H,9-10,12-13H2
• InChIKey: CCDXLTZHZMVPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.922735
• LogD (pH = 7.4): 2.9309442
• Log P: 2.93105
• 摩尔折射率: 120.4646 cm^3
• 极化性: 41.627277 Å^3
• 极化表面积: 58.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 58.98 Å^2